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

• ChemBase编号: 699701
• 分子式: C27H26ClN3O5
• 平均质量: 507.96544
• 单一同位素质量: 507.15609863
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C27H26ClN3O5/c1-34-23-7-6-20(28)15-22(23)18-12-19-16-30(10-11-36-25(19)24(14-18)35-2)26(32)17-4-3-5-21(13-17)31-9-8-29-27(31)33/h3-7,12-15H,8-11,16H2,1-2H3,(H,29,33)
• InChIKey: CQRMCTVOBDHYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[7-(5-chloro-2-methoxyphenyl)-9-methoxy-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): 3.4228246
• LogD (pH = 7.4): 3.4228246
• Log P: 3.4228246
• 摩尔折射率: 136.4873 cm^3
• 极化性: 53.19956 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.97
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3