N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 610117
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1Cc3c(OCC1)ccc(c3)CO)cc2)CC
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C20H21N3O5/c1-2-23-16-5-4-15(10-18(16)28-20(23)26)21-19(25)22-7-8-27-17-6-3-13(12-24)9-14(17)11-22/h3-6,9-10,24H,2,7-8,11-12H2,1H3,(H,21,25)
• InChIKey: BBPAZXOFTYNRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5319448
• LogD (pH = 7.4): 1.5319437
• Log P: 1.5319448
• 摩尔折射率: 103.3845 cm^3
• 极化性: 38.733234 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.9
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 3