N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 539660
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1c(cc(cc1)OC)OC)CC1OCCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C27H31N3O6/c1-29(2)26-18(10-17-11-24-25(36-16-35-24)13-22(17)28-26)14-30(15-20-6-5-9-34-20)27(31)21-8-7-19(32-3)12-23(21)33-4/h7-8,10-13,20H,5-6,9,14-16H2,1-4H3
• InChIKey: ZIVFHRSRXNPJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,4-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.0178902
• LogD (pH = 7.4): 3.5674412
• Log P: 3.5823474
• 摩尔折射率: 135.1538 cm^3
• 极化性: 52.69915 Å^3
• 极化表面积: 82.59 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: 7
• 质子供体: 0
• Log P: 4.89
• LOG S: -3.44
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5