2-{3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 533662
• 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(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C21H27NO4/c1-3-18-15-22(13-16-5-4-6-20(11-16)25-10-9-23)14-17-12-19(24-2)7-8-21(17)26-18/h4-8,11-12,18,23H,3,9-10,13-15H2,1-2H3
• InChIKey: NHELQLRNUGLOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-{3-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1859677
• LogD (pH = 7.4): 2.8496556
• Log P: 3.2435725
• 摩尔折射率: 101.869 cm^3
• 极化性: 39.932785 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.85
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5