N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 443437
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: C1(C(C1)(C)C)(CNC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(NCC1(CC1(C)C)c1ccccc1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O2/c1-25(2)16-26(25,19-8-4-3-5-9-19)17-28-22(31)12-13-23-29-30-24(32-23)14-18-15-27-21-11-7-6-10-20(18)21/h3-11,15,27H,12-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: XPZHBDBYOQKMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.254753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2549613
• LogD (pH = 7.4): 3.2549613
• Log P: 3.2549613
• 摩尔折射率: 124.7444 cm^3
• 极化性: 48.647064 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.75
• LOG S: -6.75
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8