5-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol

• ChemBase编号: 409576
• 分子式: C18H20ClNO3
• 平均质量: 333.8093
• 单一同位素质量: 333.11317119
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C18H20ClNO3/c1-12-9-20(10-13-3-5-18(22-2)16(21)7-13)11-14-8-15(19)4-6-17(14)23-12/h3-8,12,21H,9-11H2,1-2H3
• InChIKey: OZCZRDOWZPBDKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.949374
• LogD (pH = 7.4): 3.8293827
• Log P: 3.8693025
• 摩尔折射率: 91.3752 cm^3
• 极化性: 35.579082 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.32
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2