N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 453757
• 分子式: C29H25FN2O4
• 平均质量: 484.5182032
• 单一同位素质量: 484.17983551
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C29H25FN2O4/c30-25-7-4-21(5-8-25)12-15-34-26-3-1-2-23(16-26)19-32(18-22-10-13-31-14-11-22)29(33)24-6-9-27-28(17-24)36-20-35-27/h1-11,13-14,16-17H,12,15,18-20H2
• InChIKey: MLTJMECBRBGHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.014313
• LogD (pH = 7.4): 5.122291
• Log P: 5.1239104
• 摩尔折射率: 133.8122 cm^3
• 极化性: 51.12181 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.83
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9