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

• ChemBase编号: 425731
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1nc(oc1CCC(=O)N(CC1Oc2c(C1)cccc2)C)CCCCc1ccccc1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-28(18-21-17-20-12-6-7-13-22(20)30-21)25(29)16-15-24-27-26-23(31-24)14-8-5-11-19-9-3-2-4-10-19/h2-4,6-7,9-10,12-13,21H,5,8,11,14-18H2,1H3
• InChIKey: CSLLHWWLUURLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5778382
• LogD (pH = 7.4): 3.5778382
• Log P: 3.5778382
• 摩尔折射率: 120.4308 cm^3
• 极化性: 45.879974 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -6.35
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10