N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 362810
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CCc1nnc(o1)CCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C23H23N3O2S/c1-26(16-19-15-18-9-5-6-10-20(18)29-19)23(27)14-13-22-25-24-21(28-22)12-11-17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3
• InChIKey: DEADUMCSGCTXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-3-[5-(2-phenylethyl)-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): 3.677933
• LogD (pH = 7.4): 3.677933
• Log P: 3.677933
• 摩尔折射率: 115.4336 cm^3
• 极化性: 44.728786 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -6.03
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8