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

• ChemBase编号: 422845
• 分子式: C17H18ClNO2
• 平均质量: 303.78332
• 单一同位素质量: 303.1026065
• SMILES: N1(Cc2c(ccc(c2)Cl)O)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2cc(Cl)ccc2O)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H18ClNO2/c1-12-9-19(10-13-4-2-3-5-17(13)21-12)11-14-8-15(18)6-7-16(14)20/h2-8,12,20H,9-11H2,1H3
• InChIKey: JVKLZQNPXYOSAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.43655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8469579
• LogD (pH = 7.4): 3.4311006
• Log P: 3.5568752
• 摩尔折射率: 84.912 cm^3
• 极化性: 33.055542 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -3.04
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2