9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 320095
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c3c(nccc3)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H28N4O3/c1-32-22-16-23(30)29-15-14-27(17-18-6-4-8-20-19(18)7-5-10-26-20)13-9-21(29)24(22)25(31)28-11-2-3-12-28/h4-8,10,16H,2-3,9,11-15,17H2,1H3
• InChIKey: BZQCVDUMUKOMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-(1-pyrrolidinylcarbonyl)-3-(5-quinolinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2902995
• LogD (pH = 7.4): 0.45868555
• Log P: 1.0700845
• 摩尔折射率: 125.2612 cm^3
• 极化性: 48.372646 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3