[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 657242
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(noc2c1CCCC2)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H22N4O/c1-20(9-12-8-14(18-17-12)11-6-7-11)10-15-13-4-2-3-5-16(13)21-19-15/h8,11H,2-7,9-10H2,1H3,(H,17,18)
• InChIKey: FKGMCADDDYLIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0484843
• LogD (pH = 7.4): 2.3059623
• Log P: 2.3104675
• 摩尔折射率: 83.1551 cm^3
• 极化性: 30.95945 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5