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

• ChemBase编号: 727320
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H19NO4/c23-17-12-20(26-19-8-4-2-6-16(17)19)21(24)22-13-14-9-10-25-18-7-3-1-5-15(18)11-14/h1-8,12,14H,9-11,13H2,(H,22,24)
• InChIKey: ZNPKFYORFWLAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.974296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.905312
• LogD (pH = 7.4): 2.905312
• Log P: 2.905312
• 摩尔折射率: 98.4841 cm^3
• 极化性: 37.407883 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 2.77
• LOG S: -4.11
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3