1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 503142
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)CCCn2ncnc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)CCCn1cncn1
• InChI: InChI=1S/C29H30N4O3/c34-27(12-7-15-33-21-30-20-31-33)32-16-17-36-26-14-13-24(18-25(26)19-32)29(35)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-14,18,20-21,28-29,35H,7,12,15-17,19H2
• InChIKey: CJDGARRFWRGYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2,2-diphenyl-1-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.012892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5580132
• LogD (pH = 7.4): 3.5582552
• Log P: 3.5582583
• 摩尔折射率: 150.8172 cm^3
• 极化性: 53.29416 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.34
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8