2-(3-chloro-4-hydroxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 641061
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1ccnc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H21ClN4O2/c21-18-12-17(2-3-19(18)26)13-20(27)25(14-16-4-6-22-7-5-16)10-1-9-24-11-8-23-15-24/h2-8,11-12,15,26H,1,9-10,13-14H2
• InChIKey: PTGRAIWAIMXKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.96385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3815429
• LogD (pH = 7.4): 1.8445901
• Log P: 1.8294153
• 摩尔折射率: 105.0285 cm^3
• 极化性: 40.18383 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.48
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8