2-(4-chloro-2-methylphenoxy)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 384386
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1(c2c(CNC(=O)C(Oc3c(cc(cc3)Cl)C)C)cccn2)cncc1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)NCc1cccnc1n1ccnc1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-13-10-16(20)5-6-17(13)26-14(2)19(25)23-11-15-4-3-7-22-18(15)24-9-8-21-12-24/h3-10,12,14H,11H2,1-2H3,(H,23,25)
• InChIKey: UDRWIHGHIYSELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.053118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.809924
• LogD (pH = 7.4): 3.2370732
• Log P: 3.2609444
• 摩尔折射率: 110.3822 cm^3
• 极化性: 38.32863 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6