5-{[benzyl(methyl)amino]methyl}-N-(cyclopropylmethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 449022
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(CC2CC2)C(C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC1CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23(13-17-9-10-17)20(24)19-11-18(25-21-19)14-22(3)12-16-7-5-4-6-8-16/h4-8,11,15,17H,9-10,12-14H2,1-3H3
• InChIKey: LGSRUAKXFBYSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(cyclopropylmethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(cyclopropylmethyl)-N-isopropyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(cyclopropylmethyl)-N-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5979841
• LogD (pH = 7.4): 2.9991395
• Log P: 3.1614652
• 摩尔折射率: 100.142 cm^3
• 极化性: 37.953674 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8