N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxy-2,3,6-trimethylbenzene-1-sulfonamide

• ChemBase编号: 754872
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C17H28N2O3S/c1-6-19-8-7-15(11-19)10-18-23(20,21)17-12(2)9-16(22-5)13(3)14(17)4/h9,15,18H,6-8,10-11H2,1-5H3
• InChIKey: KTVGYQUZLDGILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxy-2,3,6-trimethylbenzene-1-sulfonamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.90906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21489818
• LogD (pH = 7.4): 1.5426313
• Log P: 2.6267486
• 摩尔折射率: 95.0173 cm^3
• 极化性: 37.106068 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5