N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 424600
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1cc(OCc2ccncc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C23H24N2O3S/c1-16-9-12-29-22(16)23(26)25(19-4-5-19)14-18-3-6-20(27-2)21(13-18)28-15-17-7-10-24-11-8-17/h3,6-13,19H,4-5,14-15H2,1-2H3
• InChIKey: BCEDNNSGVVNUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-[4-methoxy-3-(4-pyridinylmethoxy)benzyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9747643
• LogD (pH = 7.4): 4.0775084
• Log P: 4.0790367
• 摩尔折射率: 114.0668 cm^3
• 极化性: 43.545254 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.86
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7