N-methyl-5-(propan-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 601399
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-15(2)19-12-18(21-25-19)20(24)22(3)13-16-8-4-5-9-17(16)14-23-10-6-7-11-23/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3
• InChIKey: QFZDQJDQWIAHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03657454
• LogD (pH = 7.4): 1.5413481
• Log P: 3.180358
• 摩尔折射率: 100.8414 cm^3
• 极化性: 37.87356 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.01
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6