3-chloro-N-(1-hydroxybutan-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 821845
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)Cl)C)Cc1ccccn1)CO
• InChI: InChI=1S/C18H21ClN2O2/c1-3-16(12-22)21(11-15-6-4-5-9-20-15)18(23)14-8-7-13(2)17(19)10-14/h4-10,16,22H,3,11-12H2,1-2H3
• InChIKey: YJJFNFCVLWPUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1-hydroxybutan-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-(1-hydroxybutan-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-chloro-N-[1-(hydroxymethyl)propyl]-4-methyl-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.208313
• LogD (pH = 7.4): 3.2257452
• Log P: 3.2259724
• 摩尔折射率: 91.9444 cm^3
• 极化性: 35.313698 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6