2-methoxy-1-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 568567
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O4/c1-24-14-18(22)20-8-4-9-21(11-10-20)19(23)16-7-12-25-17-6-3-2-5-15(17)13-16/h2-3,5-6,16H,4,7-14H2,1H3
• InChIKey: PNDSGJMQQQTDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(methoxyacetyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.567606
• LogD (pH = 7.4): 0.5676065
• Log P: 0.5676065
• 摩尔折射率: 94.5284 cm^3
• 极化性: 36.615887 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3