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

• ChemBase编号: 675284
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H26N4O4/c1-36-26-16-21(22-13-19-5-2-3-8-25(19)31-17-22)14-23-18-32(11-12-37-27(23)26)28(34)20-6-4-7-24(15-20)33-10-9-30-29(33)35/h2-8,13-17H,9-12,18H2,1H3,(H,30,35)
• InChIKey: IVKNZWZBGHLCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1198115
• LogD (pH = 7.4): 3.1339228
• Log P: 3.134106
• 摩尔折射率: 139.1406 cm^3
• 极化性: 55.43427 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 3.82
• LOG S: -6.91
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3