2-methyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol

• ChemBase编号: 831274
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c12cc(C(C(C)C)O)ccc2OCCN(C1)Cc1cc2c(nccc2)cc1
• Canonical SMILES: CC(C(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)cccn2)O)C
• InChI: InChI=1S/C23H26N2O2/c1-16(2)23(26)19-6-8-22-20(13-19)15-25(10-11-27-22)14-17-5-7-21-18(12-17)4-3-9-24-21/h3-9,12-13,16,23,26H,10-11,14-15H2,1-2H3
• InChIKey: WDZDJHGNUGGVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-1-ol
• IUPAC传统名: 2-methyl-1-[4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
• 别名: 2-methyl-1-[4-(6-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.229131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9914756
• LogD (pH = 7.4): 3.6447961
• Log P: 4.0042944
• 摩尔折射率: 107.8591 cm^3
• 极化性: 43.410652 Å^3
• 极化表面积: 45.59 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: 3.81
• LOG S: -3.87
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3