2-chloro-5-[3-(1-methoxyethyl)phenyl]-N-methylbenzamide

• ChemBase编号: 547997
• 分子式: C17H18ClNO2
• 平均质量: 303.78332
• 单一同位素质量: 303.1026065
• SMILES: c1(cc(c2cc(C(OC)C)ccc2)ccc1Cl)C(=O)NC
• Canonical SMILES: COC(c1cccc(c1)c1ccc(c(c1)C(=O)NC)Cl)C
• InChI: InChI=1S/C17H18ClNO2/c1-11(21-3)12-5-4-6-13(9-12)14-7-8-16(18)15(10-14)17(20)19-2/h4-11H,1-3H3,(H,19,20)
• InChIKey: QHMMMKKHNIORPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[3-(1-methoxyethyl)phenyl]-N-methylbenzamide
• IUPAC传统名: 2-chloro-5-[3-(1-methoxyethyl)phenyl]-N-methylbenzamide
• 别名: 4-chloro-3'-(1-methoxyethyl)-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.541545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.591184
• LogD (pH = 7.4): 3.5911837
• Log P: 3.591184
• 摩尔折射率: 85.96 cm^3
• 极化性: 34.038807 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.85
• LOG S: -3.85
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4