N-(dicyclopropylmethyl)-N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 404237
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1nc(oc1CCC(=O)N(C(C1CC1)C1CC1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-26(23(18-11-12-18)19-13-14-19)22(27)16-15-21-25-24-20(28-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,18-19,23H,5-6,9-16H2,1H3
• InChIKey: JOUHKWIOXYGRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(dicyclopropylmethyl)-N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(dicyclopropylmethyl)-N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.455054
• LogD (pH = 7.4): 3.4550548
• Log P: 3.4550548
• 摩尔折射率: 110.453 cm^3
• 极化性: 42.248203 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -5.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 11