7-(2-methylphenyl)-4-(morpholine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 432052
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CNCCO1
• InChI: InChI=1S/C21H24N2O4/c1-14-4-2-3-5-17(14)15-10-16-13-23(7-9-27-20(16)18(24)11-15)21(25)19-12-22-6-8-26-19/h2-5,10-11,19,22,24H,6-9,12-13H2,1H3
• InChIKey: BDFVTMNLDTURPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(morpholine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(morpholine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(morpholin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.649532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.021647967
• LogD (pH = 7.4): 1.6723596
• Log P: 2.0608635
• 摩尔折射率: 102.4785 cm^3
• 极化性: 41.012417 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2