3-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylbenzene-1-sulfonamide

• ChemBase编号: 350707
• 分子式: C23H27ClN2O4S
• 平均质量: 462.98948
• 单一同位素质量: 462.13800603
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNS(=O)(=O)c1cccc(c1C)Cl)C
• InChI: InChI=1S/C23H27ClN2O4S/c1-17(13-25-31(27,28)23-9-5-8-22(24)18(23)2)30-21-7-4-6-19(12-21)14-26(3)15-20-10-11-29-16-20/h4-12,16-17,25H,13-15H2,1-3H3
• InChIKey: LJRKAWHZUZVDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylbenzenesulfonamide
• 别名: 3-chloro-N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.706435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.499039
• LogD (pH = 7.4): 4.230586
• Log P: 4.690912
• 摩尔折射率: 123.5983 cm^3
• 极化性: 48.544727 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 5.11
• LOG S: -3.77
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9