N-ethyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 857915
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-3-21-19(24)13-22-8-9-25-20-16(12-22)10-15(11-18(20)23)17-7-5-4-6-14(17)2/h4-7,10-11,23H,3,8-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: CKDVYDUPXYJUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-ethyl-2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-ethyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.645754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0812147
• LogD (pH = 7.4): 2.6749303
• Log P: 2.6940525
• 摩尔折射率: 98.8053 cm^3
• 极化性: 39.22228 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4