4-cyclobutyl-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 758791
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: N1(Cc2cc(C(c3ccccc3)OCC)ccc2OCC1)C1CCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C1CCC1
• InChI: InChI=1S/C22H27NO2/c1-2-24-22(17-7-4-3-5-8-17)18-11-12-21-19(15-18)16-23(13-14-25-21)20-9-6-10-20/h3-5,7-8,11-12,15,20,22H,2,6,9-10,13-14,16H2,1H3
• InChIKey: FZODQJUXLSVGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutyl-7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclobutyl-7-[ethoxy(phenyl)methyl]-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): 2.1145504
• LogD (pH = 7.4): 3.869205
• Log P: 4.5124044
• 摩尔折射率: 101.5056 cm^3
• 极化性: 39.78807 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.21
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3