1-{2-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 465811
• 分子式: C32H29NO4
• 平均质量: 491.57696
• 单一同位素质量: 491.20965841
• SMILES: C(=O)(N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C32H29NO4/c1-22(34)27-14-8-9-15-28(27)32(36)33-18-19-37-29-17-16-25(20-26(29)21-33)31(35)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-17,20,30-31,35H,18-19,21H2,1H3
• InChIKey: XHTMTYAYMJWMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[7-(1-hydroxy-2,2-diphenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.998261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.028491
• LogD (pH = 7.4): 5.028491
• Log P: 5.028491
• 摩尔折射率: 144.8597 cm^3
• 极化性: 55.373043 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.41
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6