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

• ChemBase编号: 511942
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H22ClNO3/c1-14-11-21(13-16-10-17(20)5-6-19(16)24-14)12-15-3-2-4-18(9-15)23-8-7-22/h2-6,9-10,14,22H,7-8,11-13H2,1H3
• InChIKey: UDGWURSXVFWMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-{3-[(7-chloro-2-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0705848
• LogD (pH = 7.4): 3.3638172
• Log P: 3.482766
• 摩尔折射率: 95.6866 cm^3
• 极化性: 37.43269 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.49
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5