3-chloro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-methyl-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 353894
• 分子式: C25H27ClN2O5S
• 平均质量: 503.01028
• 单一同位素质量: 502.13292065
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1c(c(Cl)ccc1)C
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1cccc(c1C)Cl)Cc1cccnc1
• InChI: InChI=1S/C25H27ClN2O5S/c1-18-22(26)6-3-7-25(18)34(29,30)28(16-20-5-4-11-27-14-20)15-19-8-9-23(24(13-19)31-2)33-21-10-12-32-17-21/h3-9,11,13-14,21H,10,12,15-17H2,1-2H3
• InChIKey: DOEPTKHFWBMSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-methyl-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: 3-chloro-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-methyl-N-(3-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8899004
• LogD (pH = 7.4): 3.960257
• Log P: 3.9612525
• 摩尔折射率: 131.4601 cm^3
• 极化性: 51.75651 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.75
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7