4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 333853
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c12CN(Cc3cc(c(cc3C)OC)C)CCOc1ccc(c2)CN1CCOCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C24H32N2O3/c1-18-13-24(27-3)19(2)12-21(18)16-26-8-11-29-23-5-4-20(14-22(23)17-26)15-25-6-9-28-10-7-25/h4-5,12-14H,6-11,15-17H2,1-3H3
• InChIKey: PVYMGAFVLRUDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-methoxy-2,5-dimethylbenzyl)-7-(4-morpholinylmethyl)-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): 0.98325515
• LogD (pH = 7.4): 3.3898652
• Log P: 3.9019873
• 摩尔折射率: 117.8703 cm^3
• 极化性: 45.504665 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -1.9
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4