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

• ChemBase编号: 504867
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCCC1)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C26H30N2O4S/c1-30-11-6-10-28(26(29)18-7-3-2-4-8-18)16-20-13-19-14-22-23(32-17-31-22)15-21(19)27-25(20)24-9-5-12-33-24/h5,9,12-15,18H,2-4,6-8,10-11,16-17H2,1H3
• InChIKey: APAHIGIIPYQLLS-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}cyclohexanecarboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclohexanecarboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8581805
• LogD (pH = 7.4): 4.859123
• Log P: 4.859135
• 摩尔折射率: 127.3253 cm^3
• 极化性: 52.28395 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.31
• LOG S: -4.63
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7