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

• ChemBase编号: 520796
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2cc(C(C(C)C)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)N1CCCC1=O)C(C)C
• InChI: InChI=1S/C24H28N2O4/c1-16(2)23(28)17-8-9-21-19(13-17)15-25(11-12-30-21)24(29)18-5-3-6-20(14-18)26-10-4-7-22(26)27/h3,5-6,8-9,13-14,16,23,28H,4,7,10-12,15H2,1-2H3
• InChIKey: GCJFVYBXNUNYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.532015
• LogD (pH = 7.4): 2.5320148
• Log P: 2.532015
• 摩尔折射率: 115.1411 cm^3
• 极化性: 44.03832 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3