methyl 4-[(10-{[1-(furan-2-yl)ethyl]carbamoyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl)methyl]benzoate

• ChemBase编号: 419804
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(=O)NC(c1occc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NC(c1ccco1)C)OC
• InChI: InChI=1S/C26H29N3O6/c1-17(21-5-4-14-35-21)27-25(31)24-20-10-11-28(12-13-29(20)23(30)15-22(24)33-2)16-18-6-8-19(9-7-18)26(32)34-3/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,27,31)
• InChIKey: KYEXXDVYXSDBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(10-{[1-(furan-2-yl)ethyl]carbamoyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(10-{[1-(furan-2-yl)ethyl]carbamoyl}-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-3-yl)methyl]benzoate
• 别名: methyl 4-{[10-({[1-(2-furyl)ethyl]amino}carbonyl)-9-methoxy-7-oxo-1,4,5,7-tetrahydropyrido[1,2-d][1,4]diazepin-3(2H)-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.936439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15826584
• LogD (pH = 7.4): 1.2968286
• Log P: 1.487728
• 摩尔折射率: 132.3498 cm^3
• 极化性: 49.714134 Å^3
• 极化表面积: 101.32 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: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.58
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6