2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 462095
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)Cc1n(C2CC2)cnc1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1cncn1C1CC1
• InChI: InChI=1S/C18H19N3O3/c1-23-16-6-5-15-14(17(16)24-2)7-8-20(18(15)22)10-13-9-19-11-21(13)12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3
• InChIKey: HKCIMRVQVDWYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(3-cyclopropylimidazol-4-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9794271
• LogD (pH = 7.4): 1.4174829
• Log P: 1.447808
• 摩尔折射率: 90.8117 cm^3
• 极化性: 33.961143 Å^3
• 极化表面积: 56.59 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: 1.67
• LOG S: -3.0
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5