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

• ChemBase编号: 781553
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-14-4-2-3-5-18(14)15-10-16-12-23(13-20(25)22-17-6-7-17)8-9-26-21(16)19(24)11-15/h2-5,10-11,17,24H,6-9,12-13H2,1H3,(H,22,25)
• InChIKey: QQRWPIFLJQELPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-cyclopropyl-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: 9.645763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1687481
• LogD (pH = 7.4): 2.7826035
• Log P: 2.802809
• 摩尔折射率: 101.2679 cm^3
• 极化性: 40.332287 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: 2.81
• LOG S: -4.17
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4