3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}adamantan-1-yl acetate

• ChemBase编号: 374221
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(=O)N(Cc3nc(no3)C)C)CC3(OC(=O)C)CC(C1)CC(C2)C3
• Canonical SMILES: CC(=O)OC12CC3CC(C1)CC(C2)(C3)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11-19-15(25-20-11)9-21(3)16(23)17-5-13-4-14(6-17)8-18(7-13,10-17)24-12(2)22/h13-14H,4-10H2,1-3H3
• InChIKey: NDUNWISKLCZWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}adamantan-1-yl acetate
• IUPAC传统名: 3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}adamantan-1-yl acetate
• 别名: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)-1-adamantyl acetate

理论计算性质

JChem

• LogD (pH = 7.4): 1.2549716
• Log P: 1.2549717
• 摩尔折射率: 90.0176 cm^3
• 极化性: 34.701565 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2549629

Provided by Chembridge

• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0