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

• ChemBase编号: 817333
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H18N4O3/c1-20(9-16-18-3-4-21(16)2)8-12-5-11-6-14-15(24-10-23-14)7-13(11)19-17(12)22/h3-7H,8-10H2,1-2H3,(H,19,22)
• InChIKey: ORLGLFJZNYLLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08295305
• LogD (pH = 7.4): 0.8830354
• Log P: 0.9467473
• 摩尔折射率: 90.6958 cm^3
• 极化性: 33.85115 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.24
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4