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

• ChemBase编号: 383214
• 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)ccc2OCCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C21H27NO2/c1-15(2)21(23)18-8-9-20-19(12-18)14-22(10-11-24-20)13-17-6-4-16(3)5-7-17/h4-9,12,15,21,23H,10-11,13-14H2,1-3H3
• InChIKey: BAZCVXXSDFWEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol
• IUPAC传统名: 2-methyl-1-{4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-1-ol
• 别名: 2-methyl-1-[4-(4-methylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3486207
• LogD (pH = 7.4): 3.99424
• Log P: 4.360061
• 摩尔折射率: 98.979 cm^3
• 极化性: 38.52892 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -3.68
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3