4-[(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2,6-dimethoxyphenol

• ChemBase编号: 650285
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(CN2CC(C)Oc3c(C2)cc(Cl)cc3)cc(c1O)OC
• InChI: InChI=1S/C19H22ClNO4/c1-12-9-21(11-14-8-15(20)4-5-16(14)25-12)10-13-6-17(23-2)19(22)18(7-13)24-3/h4-8,12,22H,9-11H2,1-3H3
• InChIKey: ITENTAQNLYUOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7627864
• LogD (pH = 7.4): 3.6652474
• Log P: 3.7116313
• 摩尔折射率: 97.8384 cm^3
• 极化性: 38.109932 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.27
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 2