N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide

• ChemBase编号: 466380
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: S(=O)(=O)(N(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COCC(Oc1cccc(c1)CN(S(=O)(=O)c1cccc2c1cccc2)Cc1ccncc1)C
• InChI: InChI=1S/C27H28N2O4S/c1-21(20-32-2)33-25-10-5-7-23(17-25)19-29(18-22-13-15-28-16-14-22)34(30,31)27-12-6-9-24-8-3-4-11-26(24)27/h3-17,21H,18-20H2,1-2H3
• InChIKey: KYBHEWXSGRUNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide
• IUPAC传统名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)naphthalene-1-sulfonamide
• 别名: N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)-1-naphthalenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.349996
• LogD (pH = 7.4): 4.457693
• Log P: 4.4593077
• 摩尔折射率: 133.4533 cm^3
• 极化性: 53.82064 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.04
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8