3-[(3-hydroxyphenyl)methyl]-9-methoxy-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: 366302
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(O)ccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C27H29N3O4/c1-34-24-16-25(32)30-14-13-28(17-19-5-4-8-22(31)15-19)11-10-23(30)26(24)27(33)29-12-9-20-6-2-3-7-21(20)18-29/h2-8,15-16,31H,9-14,17-18H2,1H3
• InChIKey: OHYIRRVHVGWOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyphenyl)methyl]-9-methoxy-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)-3-[(3-hydroxyphenyl)methyl]-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3-(3-hydroxybenzyl)-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 9.418442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46775696
• LogD (pH = 7.4): 1.8201892
• Log P: 1.9674287
• 摩尔折射率: 133.702 cm^3
• 极化性: 50.109154 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3