3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 427203
• 分子式: C23H23NO3S
• 平均质量: 393.49862
• 单一同位素质量: 393.1398646
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C23H23NO3S/c1-16-10-11-28-22(16)14-24(2)23(25)13-19(17-6-4-3-5-7-17)18-8-9-20-21(12-18)27-15-26-20/h3-12,19H,13-15H2,1-2H3
• InChIKey: BSWCXKSTXZJHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.890805
• LogD (pH = 7.4): 4.890805
• Log P: 4.890805
• 摩尔折射率: 110.5364 cm^3
• 极化性: 42.797405 Å^3
• 极化表面积: 38.77 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: 4.16
• LOG S: -4.48
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6