9-methoxy-3-methyl-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: 366547
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C
• InChI: InChI=1S/C21H25N3O3/c1-22-9-8-17-20(18(27-2)13-19(25)24(17)12-11-22)21(26)23-10-7-15-5-3-4-6-16(15)14-23/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: RGTGAANIFIFPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-methyl-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-methyl-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-methyl-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): -0.90060985
• LogD (pH = 7.4): 0.41851994
• Log P: 0.5465209
• 摩尔折射率: 107.1085 cm^3
• 极化性: 39.91466 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.82
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 1