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

• ChemBase编号: 406841
• 分子式: C25H24N2O4S
• 平均质量: 448.53406
• 单一同位素质量: 448.14567826
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1OC)CN(S(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C25H24N2O4S/c1-30-24-13-10-19(15-25(24)31-2)17-27(18-22-9-5-6-14-26-22)32(28,29)23-12-11-20-7-3-4-8-21(20)16-23/h3-16H,17-18H2,1-2H3
• InChIKey: VYLOCKUVOOXANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.996824
• LogD (pH = 7.4): 4.013294
• Log P: 4.013509
• 摩尔折射率: 123.932 cm^3
• 极化性: 50.114338 Å^3
• 极化表面积: 68.73 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.95
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5