N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 342402
• 分子式: C24H26N2O4S
• 平均质量: 438.53924
• 单一同位素质量: 438.16132832
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H26N2O4S/c1-17(13-25-24(27)19-8-9-22-23(12-19)29-16-28-22)30-20-6-3-5-18(11-20)14-26(2)15-21-7-4-10-31-21/h3-12,17H,13-16H2,1-2H3,(H,25,27)
• InChIKey: AQAUSVNDNCLAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5464797
• LogD (pH = 7.4): 3.314591
• Log P: 4.3101716
• 摩尔折射率: 120.8162 cm^3
• 极化性: 46.71582 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.22
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9