2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 840154
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1c(scc1C)CNC(=O)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)NCc1scc(n1)C)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-8-23-14(18-10)7-17-16(20)15(19(2)3)11-4-5-12-13(6-11)22-9-21-12/h4-6,8,15H,7,9H2,1-3H3,(H,17,20)
• InChIKey: JVVQXFJBXCLYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.538085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19201691
• LogD (pH = 7.4): 1.1103351
• Log P: 1.2323517
• 摩尔折射率: 86.6559 cm^3
• 极化性: 33.89624 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.97
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5