1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}ethan-1-one

• ChemBase编号: 490031
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(=O)CN(Cc2c(nns2)C)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CN(Cc1snnc1C)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C17H22N4OS/c1-12-6-7-15-14(9-12)5-4-8-21(15)17(22)11-20(3)10-16-13(2)18-19-23-16/h6-7,9H,4-5,8,10-11H2,1-3H3
• InChIKey: NCYKHUWSEAXABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}ethanone
• 别名: N-methyl-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 17.54731
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1606104
• LogD (pH = 7.4): 2.5338109
• Log P: 2.5414197
• 摩尔折射率: 93.7039 cm^3
• 极化性: 35.2593 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4