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

• ChemBase编号: 474857
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc(c1)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1noc(c1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-14-20(22-27-16)21(25)24(15-18-8-11-23(2)12-9-18)13-10-17-4-6-19(26-3)7-5-17/h4-7,14,18H,8-13,15H2,1-3H3
• InChIKey: CMXIBILNQSYXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61275977
• LogD (pH = 7.4): 1.0017879
• Log P: 2.5640652
• 摩尔折射率: 107.2494 cm^3
• 极化性: 40.403687 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: 1.9
• LOG S: -2.59
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6