4-(2,2-dimethylpropyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 647158
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(C)(C)C
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)CC(C)(C)C
• InChI: InChI=1S/C17H27NO2/c1-6-14-11-18(12-17(2,3)4)10-13-9-15(19-5)7-8-16(13)20-14/h7-9,14H,6,10-12H2,1-5H3
• InChIKey: KVWVCYXRKKLTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,2-dimethylpropyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,2-dimethylpropyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0528399
• LogD (pH = 7.4): 2.789203
• Log P: 3.9891765
• 摩尔折射率: 82.6432 cm^3
• 极化性: 32.74206 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.46
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2