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

• ChemBase编号: 381315
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c12cc(C(C(C)C)O)ccc1OCCN(C2)CCc1ccccc1
• Canonical SMILES: CC(C(c1ccc2c(c1)CN(CCO2)CCc1ccccc1)O)C
• InChI: InChI=1S/C21H27NO2/c1-16(2)21(23)18-8-9-20-19(14-18)15-22(12-13-24-20)11-10-17-6-4-3-5-7-17/h3-9,14,16,21,23H,10-13,15H2,1-2H3
• InChIKey: NMXDXYWKCLSGPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3844724
• LogD (pH = 7.4): 3.1537821
• Log P: 4.135301
• 摩尔折射率: 98.6928 cm^3
• 极化性: 38.532085 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4