N-(adamantan-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 833955
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(nnc(o1)CCC(=O)NCC1C2CC3CC1CC(C2)C3)c1sc(cc1)C
• Canonical SMILES: O=C(NCC1C2CC3CC1CC(C2)C3)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C21H27N3O2S/c1-12-2-3-18(27-12)21-24-23-20(26-21)5-4-19(25)22-11-17-15-7-13-6-14(9-15)10-16(17)8-13/h2-3,13-17H,4-11H2,1H3,(H,22,25)
• InChIKey: ZPHSJFIDQVNRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(2-adamantylmethyl)-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.362982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1020334
• LogD (pH = 7.4): 3.1020334
• Log P: 3.1020334
• 摩尔折射率: 116.4193 cm^3
• 极化性: 40.97104 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.97
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6