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

• ChemBase编号: 524488
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C22H28N2O3/c1-4-24(5-2)21(26)15-23-10-11-27-22-19(14-23)12-18(13-20(22)25)17-8-6-16(3)7-9-17/h6-9,12-13,25H,4-5,10-11,14-15H2,1-3H3
• InChIKey: JWZNTNKLOZQFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.652344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4399617
• LogD (pH = 7.4): 3.2412422
• Log P: 3.2745366
• 摩尔折射率: 108.4506 cm^3
• 极化性: 42.91171 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5