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

• ChemBase编号: 329740
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(CC(C)C)O
• InChI: InChI=1S/C23H31NO3/c1-4-26-21-8-5-18(6-9-21)15-24-11-12-27-23-10-7-19(14-20(23)16-24)22(25)13-17(2)3/h5-10,14,17,22,25H,4,11-13,15-16H2,1-3H3
• InChIKey: IYAKTSWFGSXLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-methylbutan-1-ol
• 别名: 1-[4-(4-ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.459427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7345126
• LogD (pH = 7.4): 4.209445
• Log P: 4.4123917
• 摩尔折射率: 109.8276 cm^3
• 极化性: 42.949448 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.32
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4