N-methyl-N-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 723209
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(oc(n1)CN(C1c2c(CCC1)cccc2)C)C(C)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)17-19-18-16(21-17)11-20(3)15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,12,15H,6,8,10-11H2,1-3H3
• InChIKey: CXAMZNIDWITUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3824435
• LogD (pH = 7.4): 2.8504608
• Log P: 3.0491016
• 摩尔折射率: 85.2898 cm^3
• 极化性: 32.239216 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.28
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4