N,4-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 434611
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-16-7-4-5-9-19(16)10-12-24-11-6-8-18(14-24)13-23(3)21(25)20-17(2)22-15-26-20/h4-5,7,9,15,18H,6,8,10-14H2,1-3H3
• InChIKey: NOCVXMAXLDBGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: N,4-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98519605
• LogD (pH = 7.4): 0.4787793
• Log P: 2.3200202
• 摩尔折射率: 104.6873 cm^3
• 极化性: 39.565624 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: 2.0
• LOG S: -2.99
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6