2-ethoxy-6-[(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 570069
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(Cc2c(c(OCC)ccc2)O)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CCOc1cccc(c1O)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO3/c1-3-22-18-10-6-8-16(19(18)21)13-20-11-14(2)23-17-9-5-4-7-15(17)12-20/h4-10,14,21H,3,11-13H2,1-2H3
• InChIKey: HLZDTVZEPZNWER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.280214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.969482
• LogD (pH = 7.4): 2.7287805
• Log P: 3.3079295
• 摩尔折射率: 91.319 cm^3
• 极化性: 35.565315 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.91
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2