N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide

• ChemBase编号: 827676
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1CCCC1)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c1-23-15-8-2-3-9-16(15)24-17-14(7-6-10-18-17)13-19-25(21,22)20-11-4-5-12-20/h2-3,6-10,19H,4-5,11-13H2,1H3
• InChIKey: LSKUVYUEAKDFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-1-sulfonamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.161194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5293316
• LogD (pH = 7.4): 1.528729
• Log P: 1.5293959
• 摩尔折射率: 94.5459 cm^3
• 极化性: 37.616356 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.61
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4