7-(5-chloro-2-methoxyphenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 393326
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H24ClN3O4/c1-14-9-19(26(2)25-14)23(28)27-7-8-31-22-16(13-27)10-15(11-21(22)30-4)18-12-17(24)5-6-20(18)29-3/h5-6,9-12H,7-8,13H2,1-4H3
• InChIKey: XXOVAWTUPRUXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.081555
• LogD (pH = 7.4): 3.0816724
• Log P: 3.081674
• 摩尔折射率: 130.2764 cm^3
• 极化性: 46.41034 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.84
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 2