6-ethyl-4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methylquinoline

• ChemBase编号: 378801
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)CCC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-15-6-7-18-16(13-15)17(12-14(2)20-18)19(23)21-8-5-9-22(11-10-21)26(3,24)25/h6-7,12-13H,4-5,8-11H2,1-3H3
• InChIKey: IZYIVSJBPGDGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methylquinoline
• IUPAC传统名: 6-ethyl-4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2-methylquinoline
• 别名: 6-ethyl-2-methyl-4-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1422964
• LogD (pH = 7.4): 1.1472026
• Log P: 1.1472656
• 摩尔折射率: 101.8725 cm^3
• 极化性: 40.77501 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2