2-chloro-N,5-dimethyl-N-(quinolin-3-ylmethyl)benzamide

• ChemBase编号: 768248
• 分子式: C19H17ClN2O
• 平均质量: 324.80408
• 单一同位素质量: 324.10294085
• SMILES: c1(C(=O)N(Cc2cc3c(nc2)cccc3)C)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N(Cc1cnc2c(c1)cccc2)C)Cl
• InChI: InChI=1S/C19H17ClN2O/c1-13-7-8-17(20)16(9-13)19(23)22(2)12-14-10-15-5-3-4-6-18(15)21-11-14/h3-11H,12H2,1-2H3
• InChIKey: UMIDGAWWXMXYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,5-dimethyl-N-(quinolin-3-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-N,5-dimethyl-N-(quinolin-3-ylmethyl)benzamide
• 别名: 2-chloro-N,5-dimethyl-N-(quinolin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.251519
• LogD (pH = 7.4): 4.270583
• Log P: 4.270832
• 摩尔折射率: 93.3097 cm^3
• 极化性: 36.70268 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3