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

• ChemBase编号: 469321
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(cn(nc1)C)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O/c1-19(12-15-10-18-20(2)13-15)11-14-7-8-21-17-6-4-3-5-16(17)9-14/h3-6,10,13-14H,7-9,11-12H2,1-2H3
• InChIKey: MGAIQJVSECTTQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65357816
• LogD (pH = 7.4): 0.9518789
• Log P: 2.5339744
• 摩尔折射率: 96.6759 cm^3
• 极化性: 32.78197 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.57
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4