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

• ChemBase编号: 540384
• 分子式: C23H25ClN2O4S
• 平均质量: 460.9736
• 单一同位素质量: 460.12235597
• SMILES: S(=O)(=O)(N(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1)c1cc(Cl)ccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(S(=O)(=O)c1cccc(c1)Cl)Cc1ccncc1)C
• InChI: InChI=1S/C23H25ClN2O4S/c1-18(17-29-2)30-22-7-3-5-20(13-22)16-26(15-19-9-11-25-12-10-19)31(27,28)23-8-4-6-21(24)14-23/h3-14,18H,15-17H2,1-2H3
• InChIKey: GTRZIHUHXFVIMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.964564
• LogD (pH = 7.4): 4.072261
• Log P: 4.0738754
• 摩尔折射率: 121.8079 cm^3
• 极化性: 48.180866 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: 3.86
• LOG S: -3.87
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8