1-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 555245
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H26N2O2S/c1-15-18(25-14-21-15)10-13-22(2)19(23)20(11-4-5-12-20)16-6-8-17(24-3)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3
• InChIKey: IDMPRIMWFCDYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.553553
• LogD (pH = 7.4): 3.5538769
• Log P: 3.5538812
• 摩尔折射率: 100.9817 cm^3
• 极化性: 39.021854 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6