3-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase编号: 701793
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(NCC1(O)CCCCC1)c1cc(C(=O)NCCNC)ccc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H27N3O4S/c1-18-10-11-19-16(21)14-6-5-7-15(12-14)25(23,24)20-13-17(22)8-3-2-4-9-17/h5-7,12,18,20,22H,2-4,8-11,13H2,1H3,(H,19,21)
• InChIKey: YAUYHMLHCVTMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC传统名: 3-{[(1-hydroxycyclohexyl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• 别名: 3-({[(1-hydroxycyclohexyl)methyl]amino}sulfonyl)-N-[2-(methylamino)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 4
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 107.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.052719
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.634914
• LogD (pH = 7.4): -1.5846456
• Log P: 0.115234695
• 摩尔折射率: 97.0082 cm^3
• 极化性: 38.30434 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 7