N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide

• ChemBase编号: 515036
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(N(C1CCOCC1)CC)c1cc(C(=O)N2CC(NCC2)C)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCNC(C1)C)C1CCOCC1
• InChI: InChI=1S/C19H29N3O4S/c1-3-22(17-7-11-26-12-8-17)27(24,25)18-6-4-5-16(13-18)19(23)21-10-9-20-15(2)14-21/h4-6,13,15,17,20H,3,7-12,14H2,1-2H3
• InChIKey: NGZPSHBUXGIPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide
• IUPAC传统名: N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-(oxan-4-yl)benzenesulfonamide
• 别名: N-ethyl-3-[(3-methylpiperazin-1-yl)carbonyl]-N-(tetrahydro-2H-pyran-4-yl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8268399
• LogD (pH = 7.4): -0.10118446
• Log P: 0.52326185
• 摩尔折射率: 105.2794 cm^3
• 极化性: 41.324543 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.71
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4