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

• ChemBase编号: 644495
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1c(nns1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1snnc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-15(23-19-18-10)9-20(2)8-12-6-11-4-5-13(22-3)7-14(11)17-16(12)21/h4-7H,8-9H2,1-3H3,(H,17,21)
• InChIKey: VNFMGVJUHAGBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-methoxy-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: 13.197287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50349975
• LogD (pH = 7.4): 1.7388453
• Log P: 1.8400173
• 摩尔折射率: 92.8872 cm^3
• 极化性: 34.021744 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5