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

• ChemBase编号: 731835
• 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(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C21H29N3O3/c1-16-13-19(22-27-16)21(25)23(2)14-17-7-6-11-24(15-17)12-10-18-8-4-5-9-20(18)26-3/h4-5,8-9,13,17H,6-7,10-12,14-15H2,1-3H3
• InChIKey: RKEXRAMBOMZUSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49767616
• LogD (pH = 7.4): 1.1685119
• Log P: 2.605622
• 摩尔折射率: 107.1506 cm^3
• 极化性: 40.32935 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: 2.82
• LOG S: -3.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6