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

• ChemBase编号: 403906
• 分子式: C31H31NO3S
• 平均质量: 497.64774
• 单一同位素质量: 497.20246486
• SMILES: N1(C(=O)CCCc2sccc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)CCCc1cccs1
• InChI: InChI=1S/C31H31NO3S/c33-29(15-7-13-27-14-8-20-36-27)32-18-19-35-28-17-16-25(21-26(28)22-32)31(34)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,8-12,14,16-17,20-21,30-31,34H,7,13,15,18-19,22H2
• InChIKey: GQASZJULUQWIRT-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-(thiophen-2-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-(thiophen-2-yl)butan-1-one
• 别名: 2,2-diphenyl-1-{4-[4-(2-thienyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.2530274
• LogD (pH = 7.4): 6.2530274
• Log P: 6.2530274
• 摩尔折射率: 144.7542 cm^3
• 极化性: 56.026253 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -7.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8