1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 504650
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)C)CCN(CC2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-15(21)20-9-4-8-19(10-11-20)14-16-7-12-22-18-6-3-2-5-17(18)13-16/h2-3,5-6,16H,4,7-14H2,1H3
• InChIKey: VSACXLDCHYXEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6177796
• LogD (pH = 7.4): 0.029323025
• Log P: 1.5156147
• 摩尔折射率: 88.3466 cm^3
• 极化性: 34.304012 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2