N-benzyl-N-(cyclopropylmethyl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 403866
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)N(Cc1ccccc1)CC1CC1)OC
• InChI: InChI=1S/C25H29N3O4/c1-30-21-10-11-22(31-2)20(14-21)15-24-27-26-23(32-24)12-13-25(29)28(17-19-8-9-19)16-18-6-4-3-5-7-18/h3-7,10-11,14,19H,8-9,12-13,15-17H2,1-2H3
• InChIKey: YMXYVUWOAQOOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclopropylmethyl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6901348
• LogD (pH = 7.4): 2.690135
• Log P: 2.690135
• 摩尔折射率: 122.5768 cm^3
• 极化性: 46.635258 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.59
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9