3-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase编号: 618437
• 分子式: C15H23N3O5S2
• 平均质量: 389.49022
• 单一同位素质量: 389.10791285
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC)ccc1)NCC1CS(=O)(=O)CC1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N3O5S2/c1-16-6-7-17-15(19)13-3-2-4-14(9-13)25(22,23)18-10-12-5-8-24(20,21)11-12/h2-4,9,12,16,18H,5-8,10-11H2,1H3,(H,17,19)
• InChIKey: PTLUERWECWLDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC传统名: 3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• 别名: 3-({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}sulfonyl)-N-[2-(methylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.058089
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7702603
• LogD (pH = 7.4): -3.7202199
• Log P: -2.0167713
• 摩尔折射率: 95.7603 cm^3
• 极化性: 38.247524 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.29
• LOG S: -2.25
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 7