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

• ChemBase编号: 444881
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H32N4O4S/c1-18(2)34-20-7-5-19(6-8-20)16-29-11-9-21-25(22(33-4)15-24(31)30(21)13-12-29)26(32)28(3)17-23-27-10-14-35-23/h5-8,10,14-15,18H,9,11-13,16-17H2,1-4H3
• InChIKey: MOMHXGLUDUXLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-isopropoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-isopropoxybenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15435435
• LogD (pH = 7.4): 1.3536447
• Log P: 1.5787765
• 摩尔折射率: 138.5775 cm^3
• 极化性: 52.393044 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6