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

• ChemBase编号: 641197
• 分子式: C20H17N3O3S
• 平均质量: 379.43228
• 单一同位素质量: 379.09906242
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1nocc1)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1cccs1)Cc1nocc1
• InChI: InChI=1S/C20H17N3O3S/c1-23(11-15-4-5-26-22-15)10-14-7-13-8-17-18(25-12-24-17)9-16(13)21-20(14)19-3-2-6-27-19/h2-9H,10-12H2,1H3
• InChIKey: XNSMBVFUOQXURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl){[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl){[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine
• 别名: (3-isoxazolylmethyl)methyl{[6-(2-thienyl)[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): 2.065555
• LogD (pH = 7.4): 3.4980354
• Log P: 3.6762447
• 摩尔折射率: 101.4754 cm^3
• 极化性: 41.635483 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: 3.42
• LOG S: -3.88
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5