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

• ChemBase编号: 341003
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(cc[nH]1)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1cc[nH]n1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O/c1-19(12-15-6-8-17-18-15)11-13-7-9-20-16-5-3-2-4-14(16)10-13/h2-6,8,13H,7,9-12H2,1H3,(H,17,18)
• InChIKey: HIMVJJOCRFIIKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12054238
• LogD (pH = 7.4): 1.6533619
• Log P: 2.49177
• 摩尔折射率: 80.9377 cm^3
• 极化性: 31.020863 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: 2.84
• LOG S: -2.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4