(adamantan-1-ylmethyl)({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 757027
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1c(onc1CC1CC1)CN(CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H29N3O/c1-22(11-18-20-17(21-23-18)7-13-2-3-13)12-19-8-14-4-15(9-19)6-16(5-14)10-19/h13-16H,2-12H2,1H3
• InChIKey: RKTSKYHTIBDQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: (adamantan-1-ylmethyl)({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: (1-adamantylmethyl){[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7120107
• LogD (pH = 7.4): 3.3673997
• Log P: 3.741963
• 摩尔折射率: 91.327 cm^3
• 极化性: 35.27197 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 3.85
• LOG S: -2.82
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6