N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 558908
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(nco1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ocnc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-20(27-15-22-16)21(25)24(14-18-8-11-23(2)12-9-18)13-10-17-4-6-19(26-3)7-5-17/h4-7,15,18H,8-14H2,1-3H3
• InChIKey: HVCPTPJKWMNOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methyl-4-piperidinyl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5694543
• LogD (pH = 7.4): 0.045093562
• Log P: 1.6073709
• 摩尔折射率: 106.2081 cm^3
• 极化性: 40.40006 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.06
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6