4-oxo-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4H-chromene-2-carboxamide

• ChemBase编号: 739316
• 分子式: C27H24N2O4
• 平均质量: 440.49046
• 单一同位素质量: 440.17360726
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H24N2O4/c30-22-16-25(33-24-13-7-5-11-21(22)24)27(31)28-14-15-29-17-20-10-4-6-12-23(20)32-26(18-29)19-8-2-1-3-9-19/h1-13,16,26H,14-15,17-18H2,(H,28,31)
• InChIKey: PTFFAHNQTLEDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4H-chromene-2-carboxamide
• IUPAC传统名: 4-oxo-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]chromene-2-carboxamide
• 别名: 4-oxo-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6282392
• LogD (pH = 7.4): 3.8218527
• Log P: 3.912002
• 摩尔折射率: 126.721 cm^3
• 极化性: 48.52174 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.64
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5