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

• ChemBase编号: 586935
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(nnc(o1)CCC(=O)N(CC1CC1)CC1OCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C24H30ClN3O3/c25-19-8-6-18(7-9-19)24(12-2-13-24)23-27-26-21(31-23)10-11-22(29)28(15-17-4-5-17)16-20-3-1-14-30-20/h6-9,17,20H,1-5,10-16H2
• InChIKey: ZHIHTVOTMOCBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.383481
• LogD (pH = 7.4): 3.3834815
• Log P: 3.3834815
• 摩尔折射率: 130.466 cm^3
• 极化性: 46.02355 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: 3.07
• LOG S: -5.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9