N-{[4-(but-2-yn-1-yloxy)-3-methoxyphenyl]methyl}-5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 816925
• 分子式: C24H28ClNO6S
• 平均质量: 494.00022
• 单一同位素质量: 493.1325863
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(CC1OCCC1)Cc1cc(c(cc1)OCC#CC)OC
• Canonical SMILES: CC#CCOc1ccc(cc1OC)CN(S(=O)(=O)c1cc(Cl)ccc1OC)CC1CCCO1
• InChI: InChI=1S/C24H28ClNO6S/c1-4-5-12-32-21-10-8-18(14-23(21)30-3)16-26(17-20-7-6-13-31-20)33(27,28)24-15-19(25)9-11-22(24)29-2/h8-11,14-15,20H,6-7,12-13,16-17H2,1-3H3
• InChIKey: GBNGLAQBISHJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)-3-methoxyphenyl]methyl}-5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)-3-methoxyphenyl]methyl}-5-chloro-2-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: N-[4-(2-butyn-1-yloxy)-3-methoxybenzyl]-5-chloro-2-methoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.365235
• LogD (pH = 7.4): 4.365235
• Log P: 4.365235
• 摩尔折射率: 128.152 cm^3
• 极化性: 50.108994 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.05
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8