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

• ChemBase编号: 465622
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C23H31N3O4/c1-28-20-7-3-2-5-18(20)10-11-21-24-25-22(30-21)12-13-23(27)26(15-17-8-9-17)16-19-6-4-14-29-19/h2-3,5,7,17,19H,4,6,8-16H2,1H3
• InChIKey: LZIMEDRRFNQZKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9864905
• LogD (pH = 7.4): 1.9864907
• Log P: 1.9864908
• 摩尔折射率: 114.3567 cm^3
• 极化性: 43.643646 Å^3
• 极化表面积: 77.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.14
• 极化表面积: 77.69 Å^2