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

• ChemBase编号: 557995
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: n1c(c(sc1)CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C20H26N2O2S/c1-15-18(25-14-22-15)9-10-19(23)21-13-20(11-3-4-12-20)16-5-7-17(24-2)8-6-16/h5-8,14H,3-4,9-13H2,1-2H3,(H,21,23)
• InChIKey: XWWIXCBFDDJEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4184134
• LogD (pH = 7.4): 3.4187427
• Log P: 3.4187467
• 摩尔折射率: 100.5238 cm^3
• 极化性: 39.022953 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.25
• LOG S: -4.59
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7