N-methyl-N-[2-(methylamino)ethyl]-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 735498
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C=CC2)C(C)C)ccc1)N(CCNC)C
• Canonical SMILES: CNCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CC=CC1C(C)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-14(2)17-9-6-11-21(17)18(22)15-7-5-8-16(13-15)25(23,24)20(4)12-10-19-3/h5-9,13-14,17,19H,10-12H2,1-4H3
• InChIKey: YKSTYPXNDBGPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylamino)ethyl]-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-N-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
• 别名: 3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4311601
• LogD (pH = 7.4): 0.019262007
• Log P: 1.6199787
• 摩尔折射率: 101.3695 cm^3
• 极化性: 39.25122 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6