3-[(3,4-difluorophenyl)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: 385399
• 分子式: C25H27F2N3O4
• 平均质量: 471.4963864
• 单一同位素质量: 471.1969628
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)F)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H27F2N3O4/c1-16(21-5-4-12-34-21)28(2)25(32)24-20-8-9-29(15-17-6-7-18(26)19(27)13-17)10-11-30(20)23(31)14-22(24)33-3/h4-7,12-14,16H,8-11,15H2,1-3H3
• InChIKey: MMZSJXTTXIFQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-(3,4-difluorobenzyl)-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): 1.0752833
• LogD (pH = 7.4): 1.9551634
• Log P: 1.9933311
• 摩尔折射率: 125.654 cm^3
• 极化性: 46.510567 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: 2.91
• LOG S: -3.42
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5