N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 360353
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C24H30N4O3/c1-17(2)13-28-10-8-18(15-28)14-27(3)24(29)23-12-21(31-26-23)16-30-20-6-7-22-19(11-20)5-4-9-25-22/h4-7,9,11-12,17-18H,8,10,13-16H2,1-3H3
• InChIKey: IJBYVXJTAFJFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methyl-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48995736
• LogD (pH = 7.4): 0.65779024
• Log P: 2.9947896
• 摩尔折射率: 120.1879 cm^3
• 极化性: 47.084717 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7