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

• ChemBase编号: 393404
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(cc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-23-17-24(30)29-15-14-27(18-19-8-9-20-6-2-3-7-21(20)16-19)13-10-22(29)25(23)26(31)28-11-4-5-12-28/h2-3,6-9,16-17H,4-5,10-15,18H2,1H3
• InChIKey: IHKRTXBLDIPWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(naphthalen-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-(naphthalen-2-ylmethyl)-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-(2-naphthylmethyl)-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): -0.32354388
• LogD (pH = 7.4): 1.394257
• Log P: 1.9019066
• 摩尔折射率: 127.7901 cm^3
• 极化性: 49.27129 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.48
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3