N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 438109
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)Cc1ncccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C26H24N2O3/c1-30-24-14-13-19(16-25(24)31-2)17-28(18-21-10-5-6-15-27-21)26(29)23-12-7-9-20-8-3-4-11-22(20)23/h3-16H,17-18H2,1-2H3
• InChIKey: KUQSRJGONQBXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-pyridinylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2404585
• LogD (pH = 7.4): 4.257891
• Log P: 4.258118
• 摩尔折射率: 120.8525 cm^3
• 极化性: 47.704407 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5