9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 359144
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(OCC=C)cccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1nonc1C)C)OC
• InChI: InChI=1S/C26H31N5O5/c1-5-14-35-22-9-7-6-8-19(22)16-30-11-10-21-25(23(34-4)15-24(32)31(21)13-12-30)26(33)29(3)17-20-18(2)27-36-28-20/h5-9,15H,1,10-14,16-17H2,2-4H3
• InChIKey: WMOAHORUUXLGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[2-(allyloxy)benzyl]-9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9871841
• LogD (pH = 7.4): 0.4340573
• Log P: 0.6063714
• 摩尔折射率: 138.4773 cm^3
• 极化性: 51.2687 Å^3
• 极化表面积: 101.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.23
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 8