N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 717823
• 分子式: C24H26N2O5S
• 平均质量: 454.53864
• 单一同位素质量: 454.15624294
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCO1)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C24H26N2O5S/c1-28-8-4-7-26(24(27)19-5-2-9-29-19)14-17-11-16-12-20-21(31-15-30-20)13-18(16)25-23(17)22-6-3-10-32-22/h3,6,10-13,19H,2,4-5,7-9,14-15H2,1H3
• InChIKey: CWMDTCVMPVIGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}oxolane-2-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.90767
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1883118
• LogD (pH = 7.4): 3.189253
• Log P: 3.1892653
• 摩尔折射率: 119.8628 cm^3
• 极化性: 49.288387 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.79
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7