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

• ChemBase编号: 702300
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CCc1ccc(cc1)C)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C28H33N3O4/c1-19-6-8-20(9-7-19)10-11-27(32)31(17-23-5-4-12-33-23)16-22-13-21-14-25-26(35-18-34-25)15-24(21)29-28(22)30(2)3/h6-9,13-15,23H,4-5,10-12,16-18H2,1-3H3
• InChIKey: DJADCFCJVYPLLE-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}-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(4-methylphenyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2713337
• LogD (pH = 7.4): 4.8209367
• Log P: 4.8358455
• 摩尔折射率: 135.921 cm^3
• 极化性: 53.32118 Å^3
• 极化表面积: 64.13 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: 5.61
• LOG S: -5.59
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7