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

• ChemBase编号: 492944
• 分子式: C26H26F3N3O4
• 平均质量: 501.4975496
• 单一同位素质量: 501.18754099
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC1OCCC1
• Canonical SMILES: CN(c1nc2cc3OCOc3cc2cc1CN(C(=O)c1ccc(cc1)C(F)(F)F)CC1CCCO1)C
• InChI: InChI=1S/C26H26F3N3O4/c1-31(2)24-18(10-17-11-22-23(36-15-35-22)12-21(17)30-24)13-32(14-20-4-3-9-34-20)25(33)16-5-7-19(8-6-16)26(27,28)29/h5-8,10-12,20H,3-4,9,13-15H2,1-2H3
• InChIKey: VPYHSQLBIUTMAM-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}-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.211081
• LogD (pH = 7.4): 4.760632
• Log P: 4.7755384
• 摩尔折射率: 128.2011 cm^3
• 极化性: 48.67935 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.67
• LOG S: -6.31
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5