7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 731519
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1snnc1C
• InChI: InChI=1S/C16H16N4O3S/c1-9-15(24-19-18-9)7-20(2)6-11-3-10-4-13-14(23-8-22-13)5-12(10)17-16(11)21/h3-5H,6-8H2,1-2H3,(H,17,21)
• InChIKey: PJHUCWPMLPTKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30355793
• LogD (pH = 7.4): 1.5238773
• Log P: 1.620922
• 摩尔折射率: 92.1909 cm^3
• 极化性: 34.011936 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.19
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4