7-(3-chlorophenyl)-4-(5-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 614895
• 分子式: C22H19ClN2O3
• 平均质量: 394.85086
• 单一同位素质量: 394.10842016
• SMILES: N1(C(=O)c2cc(cnc2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C22H19ClN2O3/c1-14-7-17(12-24-11-14)22(27)25-5-6-28-21-18(13-25)8-16(10-20(21)26)15-3-2-4-19(23)9-15/h2-4,7-12,26H,5-6,13H2,1H3
• InChIKey: RWHYFGILDMIEPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8951488
• LogD (pH = 7.4): 3.9073074
• Log P: 3.9099689
• 摩尔折射率: 108.8428 cm^3
• 极化性: 42.497593 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2