3-{[2-(furan-2-yl)phenyl]methyl}-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 499864
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(c3occc3)cccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H29N3O4/c1-32-23-17-24(30)29-15-14-27(13-10-21(29)25(23)26(31)28-11-4-5-12-28)18-19-7-2-3-8-20(19)22-9-6-16-33-22/h2-3,6-9,16-17H,4-5,10-15,18H2,1H3
• InChIKey: SHZDQWNNDGQMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(furan-2-yl)phenyl]methyl}-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-{[2-(furan-2-yl)phenyl]methyl}-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-[2-(2-furyl)benzyl]-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53593004
• LogD (pH = 7.4): 1.1616253
• Log P: 1.6199019
• 摩尔折射率: 128.867 cm^3
• 极化性: 49.57208 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.44
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 4