2-chloro-N-(cyclopropylmethyl)-5-acetamido-N-(2-methoxyethyl)benzamide

• ChemBase编号: 818801
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: c1(C(=O)N(CC2CC2)CCOC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: COCCN(C(=O)c1cc(ccc1Cl)NC(=O)C)CC1CC1
• InChI: InChI=1S/C16H21ClN2O3/c1-11(20)18-13-5-6-15(17)14(9-13)16(21)19(7-8-22-2)10-12-3-4-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: KHPKZOWISLDUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(cyclopropylmethyl)-5-acetamido-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-chloro-N-(cyclopropylmethyl)-5-acetamido-N-(2-methoxyethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.009203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8465949
• LogD (pH = 7.4): 1.8465949
• Log P: 1.846595
• 摩尔折射率: 87.5831 cm^3
• 极化性: 32.82418 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7