4-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-propanamidobenzamide

• ChemBase编号: 513239
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)NC(c2ncccc2)COC)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1ccc(cc1NC(=O)CC)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-3-17(23)21-15-10-12(19)7-8-13(15)18(24)22-16(11-25-2)14-6-4-5-9-20-14/h4-10,16H,3,11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: GPWSBEHDVLLYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-propanamidobenzamide
• 别名: 4-chloro-N-(2-methoxy-1-pyridin-2-ylethyl)-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.462049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9805877
• LogD (pH = 7.4): 2.9929428
• Log P: 2.9931064
• 摩尔折射率: 97.0501 cm^3
• 极化性: 36.701553 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.31
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7