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

• ChemBase编号: 659073
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(n[nH]c1)C)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O/c1-13-16(10-18-19-13)12-20(2)11-14-7-8-21-17-6-4-3-5-15(17)9-14/h3-6,10,14H,7-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: QYPLVBXOVZSWDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6785123
• LogD (pH = 7.4): 0.8963715
• Log P: 2.5416684
• 摩尔折射率: 86.0514 cm^3
• 极化性: 32.782505 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.3
• LOG S: -3.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4