N-methyl-N-[2-(oxan-2-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 841734
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-24(15-14-18-9-5-6-16-26-18)21(25)13-12-20-23-22-19(27-20)11-10-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3
• InChIKey: ZDZUIZTXLINILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.868113
• LogD (pH = 7.4): 1.8681132
• Log P: 1.8681132
• 摩尔折射率: 105.4179 cm^3
• 极化性: 39.995464 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -4.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9