N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 640747
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CCNC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H23N3O/c1-25(15-18-6-4-5-16-13-24-12-10-19(16)18)22(26)21-8-3-2-7-20(21)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14-15H2,1H3
• InChIKey: PLZFYNSGOVXYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyrrolidin-3-yl)benzamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83826363
• LogD (pH = 7.4): -0.36570424
• Log P: 2.5059657
• 摩尔折射率: 104.5787 cm^3
• 极化性: 41.187435 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4