4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide

• ChemBase编号: 686851
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: C(=O)(N1CCN(C(=O)CCC(=O)Nc2c(SC)cccc2)CCC1)C1CC1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1CCCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N3O3S/c1-27-17-6-3-2-5-16(17)21-18(24)9-10-19(25)22-11-4-12-23(14-13-22)20(26)15-7-8-15/h2-3,5-6,15H,4,7-14H2,1H3,(H,21,24)
• InChIKey: SXAULHCBAOIHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• 别名: 4-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-N-[2-(methylthio)phenyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2182151
• LogD (pH = 7.4): 1.2182148
• Log P: 1.2182155
• 摩尔折射率: 108.7747 cm^3
• 极化性: 41.32809 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6