2-ethoxy-4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 457091
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C21H27NO4/c1-4-17-14-22(12-15-6-8-19(23)21(10-15)25-5-2)13-16-11-18(24-3)7-9-20(16)26-17/h6-11,17,23H,4-5,12-14H2,1-3H3
• InChIKey: GTXDYLLLWHLJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 2-ethoxy-4-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 2-ethoxy-4-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.916973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2042782
• LogD (pH = 7.4): 3.738859
• Log P: 3.986917
• 摩尔折射率: 102.3062 cm^3
• 极化性: 39.918617 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.37
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 2