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

• ChemBase编号: 387034
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c3c(ccc1)cccc3)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H31N3O3/c1-37-28-19-29(35)34-18-17-32(20-25-11-6-10-23-8-4-5-12-26(23)25)15-14-27(34)30(28)31(36)33-16-13-22-7-2-3-9-24(22)21-33/h2-12,19H,13-18,20-21H2,1H3
• InChIKey: JKFMXWXIBHDNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(naphthalen-1-ylmethyl)-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(naphthalen-1-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(1-naphthylmethyl)-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): 0.6837819
• LogD (pH = 7.4): 2.4566026
• Log P: 3.2604709
• 摩尔折射率: 148.1713 cm^3
• 极化性: 57.042053 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: 4.67
• LOG S: -4.9
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3