4-(naphthalen-2-ylmethyl)-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 852469
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(=O)N(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccc2c(c1)cccc2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C25H24N2O4/c28-21-6-3-7-22-24(21)20(16-31-22)25(30)26-11-10-23(29)27(13-12-26)15-17-8-9-18-4-1-2-5-19(18)14-17/h1-2,4-5,8-9,14,16H,3,6-7,10-13,15H2
• InChIKey: QROOSBJNXKYDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-ylmethyl)-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(naphthalen-2-ylmethyl)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-naphthylmethyl)-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.038274
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3812866
• LogD (pH = 7.4): 2.3812869
• Log P: 2.3812869
• 摩尔折射率: 117.2368 cm^3
• 极化性: 45.339733 Å^3
• 极化表面积: 70.83 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: 2.95
• LOG S: -2.98
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3