methyl 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 682886
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1n(C2CC2)cnc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1cncn1C1CC1
• InChI: InChI=1S/C18H17N3O3/c1-24-18(23)13-3-2-12-6-7-20(17(22)16(12)8-13)10-15-9-19-11-21(15)14-4-5-14/h2-3,6-9,11,14H,4-5,10H2,1H3
• InChIKey: FIKBQOGZGJJLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(3-cyclopropylimidazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2982466
• LogD (pH = 7.4): 1.7363023
• Log P: 1.7666276
• 摩尔折射率: 89.9106 cm^3
• 极化性: 33.34691 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.87
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5