7-(3-chlorophenyl)-4-[(4-methoxypyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 819649
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H21ClN2O3/c1-27-20-5-6-24-19(12-20)14-25-7-8-28-22-17(13-25)9-16(11-21(22)26)15-3-2-4-18(23)10-15/h2-6,9-12,26H,7-8,13-14H2,1H3
• InChIKey: LMXWCBHNZOSARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4356918
• LogD (pH = 7.4): 3.9480376
• Log P: 3.9637525
• 摩尔折射率: 109.4135 cm^3
• 极化性: 43.783848 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.81
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4