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

• ChemBase编号: 721873
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)CCc1cccc(c1)OC)C(C)C
• InChI: InChI=1S/C19H27N3O4/c1-14(2)22(11-12-23)19(24)10-9-18-21-20-17(26-18)8-7-15-5-4-6-16(13-15)25-3/h4-6,13-14,23H,7-12H2,1-3H3
• InChIKey: SAJHCPIOUXQLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.573703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8706053
• LogD (pH = 7.4): 0.87060547
• Log P: 0.87060547
• 摩尔折射率: 99.6197 cm^3
• 极化性: 37.6704 Å^3
• 极化表面积: 88.69 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: 0.14
• LOG S: -3.48
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8