1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 708643
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: N1(C(=O)C(OC)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C20H22ClNO4/c1-20(2,25-3)19(24)22-7-8-26-18-15(12-22)9-14(11-17(18)23)13-5-4-6-16(21)10-13/h4-6,9-11,23H,7-8,12H2,1-3H3
• InChIKey: FMELZDWLFBEBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-2-methylpropan-1-one
• 别名: 7-(3-chlorophenyl)-4-(2-methoxy-2-methylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5874228
• LogD (pH = 7.4): 3.5849829
• Log P: 3.587454
• 摩尔折射率: 100.9486 cm^3
• 极化性: 40.313797 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.57
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3