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

• ChemBase编号: 423455
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(F)cc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O4/c1-17(21-5-4-14-33-21)27(2)25(31)24-20-10-11-28(16-18-6-8-19(26)9-7-18)12-13-29(20)23(30)15-22(24)32-3/h4-9,14-15,17H,10-13,16H2,1-3H3
• InChIKey: QHNSUJDVESARHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-[1-(2-furyl)ethyl]-9-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4029345
• LogD (pH = 7.4): 1.7224776
• Log P: 1.8506291
• 摩尔折射率: 125.4376 cm^3
• 极化性: 46.789936 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.25
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5