1-{3-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 571599
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(c(cc(c2)c2cnccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCCC1=O)c1cccnc1
• InChI: InChI=1S/C26H25N3O4/c1-32-23-15-20(19-6-3-9-27-16-19)13-21-17-28(11-12-33-25(21)23)26(31)18-5-2-7-22(14-18)29-10-4-8-24(29)30/h2-3,5-7,9,13-16H,4,8,10-12,17H2,1H3
• InChIKey: MEMOVOPQCRLXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[9-methoxy-7-(3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.207833
• LogD (pH = 7.4): 2.266363
• Log P: 2.2671762
• 摩尔折射率: 124.3533 cm^3
• 极化性: 48.61805 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.56
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3