2-chloro-5-acetamido-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 476399
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(ccc1Cl)NC(=O)C)Cc1ccccn1)CO
• InChI: InChI=1S/C19H22ClN3O3/c1-3-16(12-24)23(11-15-6-4-5-9-21-15)19(26)17-10-14(22-13(2)25)7-8-18(17)20/h4-10,16,24H,3,11-12H2,1-2H3,(H,22,25)
• InChIKey: DDZXWAVZDREQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.97434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9326019
• LogD (pH = 7.4): 1.950034
• Log P: 1.9502612
• 摩尔折射率: 101.7662 cm^3
• 极化性: 38.474037 Å^3
• 极化表面积: 82.53 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: 1.99
• LOG S: -2.34
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7