1-(adamantan-1-yl)-4-(dimethyl-1,3-oxazole-4-carbonyl)piperazine

• ChemBase编号: 765426
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc(oc1C)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1nc(oc1C)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O2/c1-13-18(21-14(2)25-13)19(24)22-3-5-23(6-4-22)20-10-15-7-16(11-20)9-17(8-15)12-20/h15-17H,3-12H2,1-2H3
• InChIKey: RBWDZTLYBUTSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(dimethyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(dimethyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0094339
• LogD (pH = 7.4): 0.74299914
• Log P: 1.860132
• 摩尔折射率: 96.5245 cm^3
• 极化性: 37.083378 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2