methyl[2-(1H-pyrazol-1-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 397774
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(nccc1)CCN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCn1cccn1
• InChI: InChI=1S/C17H23N3O/c1-19(10-11-20-9-4-8-18-20)14-15-7-12-21-17-6-3-2-5-16(17)13-15/h2-6,8-9,15H,7,10-14H2,1H3
• InChIKey: AXVTUKIOUJBAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1H-pyrazol-1-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[2-(pyrazol-1-yl)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-2-(1H-pyrazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78348136
• LogD (pH = 7.4): 0.47127613
• Log P: 2.611222
• 摩尔折射率: 96.1523 cm^3
• 极化性: 32.785984 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.91
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5