N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide

• ChemBase编号: 321343
• 分子式: C31H29N3O3S
• 平均质量: 523.64526
• 单一同位素质量: 523.1929628
• SMILES: S(=O)(=O)(N(Cc1cc(OCCCc2ccncc2)ccc1)Cc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=S(=O)(c1cccc2c1cccc2)N(Cc1ccncc1)Cc1cccc(c1)OCCCc1ccncc1
• InChI: InChI=1S/C31H29N3O3S/c35-38(36,31-12-4-9-28-8-1-2-11-30(28)31)34(23-26-15-19-33-20-16-26)24-27-6-3-10-29(22-27)37-21-5-7-25-13-17-32-18-14-25/h1-4,6,8-20,22H,5,7,21,23-24H2
• InChIKey: OHZOJNXHIBMLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide
• IUPAC传统名: N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide
• 别名: N-(4-pyridinylmethyl)-N-{3-[3-(4-pyridinyl)propoxy]benzyl}-1-naphthalenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.874447
• LogD (pH = 7.4): 5.320459
• Log P: 5.3297386
• 摩尔折射率: 149.8027 cm^3
• 极化性: 59.926483 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.47
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 10