N-methyl-N-[3-(oxolan-2-yl)propyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 862418
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCNCC2)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCCC1CCCO1)C)N1CCNCC1
• InChI: InChI=1S/C19H29N3O4S/c1-21(11-3-6-17-7-4-14-26-17)27(24,25)18-8-2-5-16(15-18)19(23)22-12-9-20-10-13-22/h2,5,8,15,17,20H,3-4,6-7,9-14H2,1H3
• InChIKey: AEUZPEPDUAZRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(oxolan-2-yl)propyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-N-[3-(oxolan-2-yl)propyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
• 别名: N-methyl-3-(piperazin-1-ylcarbonyl)-N-[3-(tetrahydrofuran-2-yl)propyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4894071
• LogD (pH = 7.4): 0.22448312
• Log P: 0.78460425
• 摩尔折射率: 105.4012 cm^3
• 极化性: 41.3246 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.56
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6