N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 414130
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)OC)C)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C27H33N3O5/c1-18-15-20(8-9-22(18)33-4)17-29-11-10-21-26(24(34-5)16-25(31)30(21)13-12-29)27(32)28(3)19(2)23-7-6-14-35-23/h6-9,14-16,19H,10-13,17H2,1-5H3
• InChIKey: ZFSPAOVXFUXDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-(4-methoxy-3-methylbenzyl)-N-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20401275
• LogD (pH = 7.4): 1.7805698
• Log P: 2.0636773
• 摩尔折射率: 136.7256 cm^3
• 极化性: 51.393387 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.23
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5