2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-ol

• ChemBase编号: 467312
• 分子式: C12H16ClNO2
• 平均质量: 241.71394
• 单一同位素质量: 241.08695644
• SMILES: c12c(OC(CN(C1)CCO)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CCO)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C12H16ClNO2/c1-9-7-14(4-5-15)8-10-6-11(13)2-3-12(10)16-9/h2-3,6,9,15H,4-5,7-8H2,1H3
• InChIKey: NZBVMCAGABUDOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.434588
• LogD (pH = 7.4): 1.7785461
• Log P: 1.915964
• 摩尔折射率: 64.6108 cm^3
• 极化性: 25.333046 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: 2.71
• LOG S: -1.74
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2