N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 437346
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N(Cc1c(OC)cccc1)(C(=O)CCc1c(ncs1)C)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCc1scnc1C)C1CCCC1
• InChI: InChI=1S/C20H26N2O2S/c1-15-19(25-14-21-15)11-12-20(23)22(17-8-4-5-9-17)13-16-7-3-6-10-18(16)24-2/h3,6-7,10,14,17H,4-5,8-9,11-13H2,1-2H3
• InChIKey: OKYBPYBCPXSBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-cyclopentyl-N-(2-methoxybenzyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5397449
• LogD (pH = 7.4): 3.540074
• Log P: 3.5400784
• 摩尔折射率: 100.8092 cm^3
• 极化性: 39.022095 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7