N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(3-methylfuran-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 601048
• 分子式: C25H25N3O7
• 平均质量: 479.4819
• 单一同位素质量: 479.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cco1)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C25H25N3O7/c1-15-6-10-33-23(15)25(31)27-7-5-17-22(20(32-2)12-21(29)28(17)9-8-27)24(30)26-13-16-3-4-18-19(11-16)35-14-34-18/h3-4,6,10-12H,5,7-9,13-14H2,1-2H3,(H,26,30)
• InChIKey: YNCJBFLFBAZCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(3-methylfuran-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(3-methylfuran-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(3-methyl-2-furoyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.283364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56092584
• LogD (pH = 7.4): 0.5609265
• Log P: 0.56092656
• 摩尔折射率: 127.0429 cm^3
• 极化性: 47.235706 Å^3
• 极化表面积: 110.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.69
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4