N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 842367
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1onc(c1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27-15-8-11-21(18-27)19-28(16-14-20-9-4-2-5-10-20)25(29)24-17-23(26-30-24)22-12-6-3-7-13-22/h2-7,9-10,12-13,17,21H,8,11,14-16,18-19H2,1H3
• InChIKey: RNWXKQJMVLUZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-3-phenyl-N-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1316613
• LogD (pH = 7.4): 2.8473966
• Log P: 4.1309586
• 摩尔折射率: 120.5514 cm^3
• 极化性: 47.102913 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7