2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide

• ChemBase编号: 554472
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)Cn1nc(nc1C)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H31N5O4/c1-18-8-5-6-9-23(18)28-22(12-21-13-25-26(37-17-36-25)14-24(21)30-28)15-32(10-7-11-35-4)27(34)16-33-20(3)29-19(2)31-33/h5-6,8-9,12-14H,7,10-11,15-17H2,1-4H3
• InChIKey: KHOZCJIPZABBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6542075
• LogD (pH = 7.4): 3.6615252
• Log P: 3.6616192
• 摩尔折射率: 150.9159 cm^3
• 极化性: 55.945793 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.7
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 8