3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(oxan-2-yl)ethyl]propanamide

• ChemBase编号: 390544
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCCC1OCCCC1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCCC1CCCCO1
• InChI: InChI=1S/C21H29N3O4/c1-26-18-7-4-5-16(15-18)8-10-20-23-24-21(28-20)11-9-19(25)22-13-12-17-6-2-3-14-27-17/h4-5,7,15,17H,2-3,6,8-14H2,1H3,(H,22,25)
• InChIKey: BEQMPYRGDSZQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4867657
• LogD (pH = 7.4): 1.4867659
• Log P: 1.4867659
• 摩尔折射率: 106.9844 cm^3
• 极化性: 40.691578 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.79
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 9