N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 781191
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)CCc1scnc1C
• InChI: InChI=1S/C20H24N2O3S/c1-14-19(26-12-21-14)8-9-20(23)22(16-4-2-3-5-16)11-15-6-7-17-18(10-15)25-13-24-17/h6-7,10,12,16H,2-5,8-9,11,13H2,1H3
• InChIKey: KKCOMWUDPKGARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3206496
• LogD (pH = 7.4): 3.3209789
• Log P: 3.3209832
• 摩尔折射率: 100.1129 cm^3
• 极化性: 38.988007 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6