N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 384606
• 分子式: C27H24N2O4S
• 平均质量: 472.55546
• 单一同位素质量: 472.14567826
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24N2O4S/c1-19-10-12-34-26(19)27(30)29(16-22-6-2-3-11-28-22)15-20-5-4-7-23(13-20)31-17-21-8-9-24-25(14-21)33-18-32-24/h2-14H,15-18H2,1H3
• InChIKey: MKRCCNDPHLVTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-3-methyl-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.182663
• LogD (pH = 7.4): 5.2000947
• Log P: 5.200322
• 摩尔折射率: 130.2497 cm^3
• 极化性: 50.12721 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.51
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8