3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 783194
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCC1Cc3c(OCC1)cccc3)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O4/c23-19-12-26-18-10-15(5-6-16(18)22-19)20(24)21-11-13-7-8-25-17-4-2-1-3-14(17)9-13/h1-6,10,13H,7-9,11-12H2,(H,21,24)(H,22,23)
• InChIKey: HBZSNODEWXBCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.366906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0204012
• LogD (pH = 7.4): 2.0203574
• Log P: 2.020402
• 摩尔折射率: 97.972 cm^3
• 极化性: 36.75208 Å^3

Provided by Chembridge

• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.52