4-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 358435
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(CCN(CC1)CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN1CCN(CCC1=O)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2/c1-18-9-10-19(8-6-17(18)20)13-14-7-11-21-16-5-3-2-4-15(16)12-14/h2-5,14H,6-13H2,1H3
• InChIKey: GIPFSWUCSLIBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7600257
• LogD (pH = 7.4): -0.33201694
• Log P: 1.5655217
• 摩尔折射率: 83.5905 cm^3
• 极化性: 32.461475 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: 2.38
• LOG S: -3.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2