3-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 663039
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H25ClN2O3/c1-14(2)23-20(26)6-7-24-8-9-27-21-17(13-24)10-16(12-19(21)25)15-4-3-5-18(22)11-15/h3-5,10-12,14,25H,6-9,13H2,1-2H3,(H,23,26)
• InChIKey: ZUXBVECIOWWTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.436547
• LogD (pH = 7.4): 3.0752046
• Log P: 3.4382637
• 摩尔折射率: 107.6871 cm^3
• 极化性: 42.98894 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.94
• LOG S: -4.55
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5