3-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 374187
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-3-9-23-21(26)8-10-24-11-12-27-22-18(15-24)13-17(14-20(22)25)19-7-5-4-6-16(19)2/h3-7,13-14,25H,1,8-12,15H2,2H3,(H,23,26)
• InChIKey: HKWWAZWSDZIQJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.65162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1959149
• LogD (pH = 7.4): 2.8752904
• Log P: 3.3055072
• 摩尔折射率: 107.9188 cm^3
• 极化性: 42.675777 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6