2-(3,5-difluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 358354
• 分子式: C19H16F2N2O
• 平均质量: 326.3399464
• 单一同位素质量: 326.12306958
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H16F2N2O/c1-23(19(24)9-13-7-16(20)10-17(21)8-13)12-15-4-2-3-14-11-22-6-5-18(14)15/h2-8,10-11H,9,12H2,1H3
• InChIKey: CNGNLYWBAULTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(3,5-difluorophenyl)-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9235022
• LogD (pH = 7.4): 3.0314658
• Log P: 3.0330849
• 摩尔折射率: 88.3199 cm^3
• 极化性: 34.398315 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4