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

• ChemBase编号: 837295
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C2CN(CC2)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-15-5-3-4-6-19(15)17-11-18-14-24(9-10-27-21(18)20(25)12-17)22(26)16-7-8-23(2)13-16/h3-6,11-12,16,25H,7-10,13-14H2,1-2H3
• InChIKey: ZBMKPAWUDSAUBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.764954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39054117
• LogD (pH = 7.4): 1.1390187
• Log P: 2.4119234
• 摩尔折射率: 106.4957 cm^3
• 极化性: 42.176964 Å^3
• 极化表面积: 53.01 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: 2.59
• LOG S: -4.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2