2-ethoxy-6-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 546907
• 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)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C21H27NO4/c1-4-17-14-22(12-15-7-6-8-20(21(15)23)25-5-2)13-16-11-18(24-3)9-10-19(16)26-17/h6-11,17,23H,4-5,12-14H2,1-3H3
• InChIKey: NRFRHZQNEHSVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 2-ethoxy-6-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 2-ethoxy-6-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.254049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4578497
• LogD (pH = 7.4): 3.2134738
• Log P: 3.6971807
• 摩尔折射率: 102.3062 cm^3
• 极化性: 39.91885 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: 4.53
• LOG S: -3.18
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 2