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

• ChemBase编号: 325398
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OCC=C)cccc1)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccs1)OC
• InChI: InChI=1S/C26H29N3O4S/c1-3-14-33-22-9-5-4-7-19(22)18-28-11-10-21-25(26(31)27-17-20-8-6-15-34-20)23(32-2)16-24(30)29(21)13-12-28/h3-9,15-16H,1,10-14,17-18H2,2H3,(H,27,31)
• InChIKey: QLTGHODMPFOZMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.778935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9003343
• LogD (pH = 7.4): 2.3215752
• Log P: 2.4938893
• 摩尔折射率: 136.0306 cm^3
• 极化性: 51.17188 Å^3

Provided by Chembridge

• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.0