7-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 475834
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1snnc1C
• InChI: InChI=1S/C16H18N4OS/c1-10-4-5-12-7-13(16(21)17-14(12)6-10)8-20(3)9-15-11(2)18-19-22-15/h4-7H,8-9H2,1-3H3,(H,17,21)
• InChIKey: NYDKLMMABFTGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.178884
• LogD (pH = 7.4): 2.4108758
• Log P: 2.5111098
• 摩尔折射率: 91.4652 cm^3
• 极化性: 33.250248 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.97
• LOG S: -4.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4