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

• ChemBase编号: 752289
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(c(sc1)CCN(C(=O)CCc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O3S/c1-12-16(23-10-18-12)7-8-19(2)17(20)6-4-13-3-5-14-15(9-13)22-11-21-14/h3,5,9-10H,4,6-8,11H2,1-2H3
• InChIKey: VTGUXKSEQJGJNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2546146
• LogD (pH = 7.4): 2.2549384
• Log P: 2.2549424
• 摩尔折射率: 88.4111 cm^3
• 极化性: 34.203754 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: 2.21
• LOG S: -3.51
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6