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

• ChemBase编号: 768440
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1c(ccs1)C)CC1OCCC1
• Canonical SMILES: CN(c1nc2cc3OCOc3cc2cc1CN(C(=O)c1sccc1C)CC1CCCO1)C
• InChI: InChI=1S/C24H27N3O4S/c1-15-6-8-32-22(15)24(28)27(13-18-5-4-7-29-18)12-17-9-16-10-20-21(31-14-30-20)11-19(16)25-23(17)26(2)3/h6,8-11,18H,4-5,7,12-14H2,1-3H3
• InChIKey: CSHPOQUREKBORG-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-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7595377
• LogD (pH = 7.4): 4.3090863
• Log P: 4.3239927
• 摩尔折射率: 124.1585 cm^3
• 极化性: 48.089043 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.02
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5