N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-(1H-imidazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 473763
• 分子式: C31H26N4O4
• 平均质量: 518.56254
• 单一同位素质量: 518.19540533
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccnc1)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H26N4O4/c36-31(25-8-10-27(11-9-25)34-15-14-32-21-34)35(19-26-5-1-2-13-33-26)18-23-4-3-6-28(16-23)37-20-24-7-12-29-30(17-24)39-22-38-29/h1-17,21H,18-20,22H2
• InChIKey: JWQDDGQMLYVADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-(1H-imidazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-4-(imidazol-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-4-(1H-imidazol-1-yl)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.044186
• LogD (pH = 7.4): 4.504408
• Log P: 4.537184
• 摩尔折射率: 156.267 cm^3
• 极化性: 56.78351 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.49
• LOG S: -6.23
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9