methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 617897
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1oncc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)C)Cc1ccno1
• InChI: InChI=1S/C23H21N3O3/c1-15-4-3-5-16(8-15)23-18(12-26(2)13-19-6-7-24-29-19)9-17-10-21-22(28-14-27-21)11-20(17)25-23/h3-11H,12-14H2,1-2H3
• InChIKey: CFEVCQINYMWLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[6-(3-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})(1,2-oxazol-5-ylmethyl)amine
• 别名: (5-isoxazolylmethyl)methyl{[6-(3-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9048519
• LogD (pH = 7.4): 3.65077
• Log P: 4.2510476
• 摩尔折射率: 110.0264 cm^3
• 极化性: 44.769012 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.48
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5