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

• ChemBase编号: 566833
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c([nH]cc1)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O/c1-19(12-16-17-7-8-18-16)11-13-6-9-20-15-5-3-2-4-14(15)10-13/h2-5,7-8,13H,6,9-12H2,1H3,(H,17,18)
• InChIKey: GVLAWIUYEPINAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.121281944
• LogD (pH = 7.4): 1.4820037
• Log P: 2.0608106
• 摩尔折射率: 80.0543 cm^3
• 极化性: 31.027906 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: 2.38
• LOG S: -2.2
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4