3-[(cyclohexylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 321110
• 分子式: C23H36N4O4S
• 平均质量: 464.62134
• 单一同位素质量: 464.24572665
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2C(=O)NCCCC2)cc(c1)NCC1CCCCC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCC2CCCCC2)cc(c1)C(=O)N[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C23H36N4O4S/c1-16(2)27-32(30,31)20-13-18(22(28)26-21-10-6-7-11-24-23(21)29)12-19(14-20)25-15-17-8-4-3-5-9-17/h12-14,16-17,21,25,27H,3-11,15H2,1-2H3,(H,24,29)(H,26,28)/t21-/m0/s1
• InChIKey: XIOBCOVDZWDZFS-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-[(cyclohexylmethyl)amino]-5-(isopropylsulfamoyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 3-[(cyclohexylmethyl)amino]-5-[(isopropylamino)sulfonyl]-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.941036
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.193025
• LogD (pH = 7.4): 2.1936257
• Log P: 2.1947525
• 摩尔折射率: 126.8847 cm^3
• 极化性: 48.825256 Å^3
• 极化表面积: 116.4 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: 5
• 质子供体: 4
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6