3-chloro-N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 424290
• 分子式: C26H27ClN2O2
• 平均质量: 434.95778
• 单一同位素质量: 434.17610579
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C26H27ClN2O2/c27-22-7-5-6-21(18-22)26(30)29(24-9-1-2-10-24)19-20-11-13-25(14-12-20)31-17-15-23-8-3-4-16-28-23/h3-8,11-14,16,18,24H,1-2,9-10,15,17,19H2
• InChIKey: YHFHACKXJFYCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-chloro-N-cyclopentyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.434115
• LogD (pH = 7.4): 5.6190624
• Log P: 5.6220717
• 摩尔折射率: 123.8565 cm^3
• 极化性: 47.912262 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.57
• LOG S: -6.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8