2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 836128
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N(C(=O)C(N(C1CC1)Cc1cc2c(OCO2)cc1)C)c1nccs1
• Canonical SMILES: O=C(C(N(C1CC1)Cc1ccc2c(c1)OCO2)C)Nc1nccs1
• InChI: InChI=1S/C17H19N3O3S/c1-11(16(21)19-17-18-6-7-24-17)20(13-3-4-13)9-12-2-5-14-15(8-12)23-10-22-14/h2,5-8,11,13H,3-4,9-10H2,1H3,(H,18,19,21)
• InChIKey: BATJZTIUSGWFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.581969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4278709
• LogD (pH = 7.4): 2.7113075
• Log P: 2.8275328
• 摩尔折射率: 91.1163 cm^3
• 极化性: 35.09483 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6