7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 619207
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(c2cc(C3CC3)ncn2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H20ClN3O2/c23-18-3-1-2-15(9-18)16-8-17-12-26(6-7-28-22(17)20(27)10-16)21-11-19(14-4-5-14)24-13-25-21/h1-3,8-11,13-14,27H,4-7,12H2
• InChIKey: XEDRCHGOESTFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.715418
• LogD (pH = 7.4): 4.998673
• Log P: 5.006385
• 摩尔折射率: 110.4838 cm^3
• 极化性: 42.86073 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.36
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3