2-cyclopentyl-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 363391
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: C(=O)(N(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1)CC1CCCC1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)CC1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C27H32N2O3S/c1-31-26-17-22(11-12-25(26)32-15-13-24-10-6-16-33-24)19-29(20-23-9-4-5-14-28-23)27(30)18-21-7-2-3-8-21/h4-6,9-12,14,16-17,21H,2-3,7-8,13,15,18-20H2,1H3
• InChIKey: BTESZQCIXBHRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.180345
• LogD (pH = 7.4): 5.19779
• Log P: 5.1980176
• 摩尔折射率: 131.276 cm^3
• 极化性: 51.11231 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.64
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10