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

• ChemBase编号: 613068
• 分子式: C28H25N3O4S
• 平均质量: 499.5808
• 单一同位素质量: 499.1565773
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)c2cc(N4C(=O)NCC4)ccc2)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1csc2c1cccc2
• InChI: InChI=1S/C28H25N3O4S/c1-34-24-15-19(23-17-36-25-8-3-2-7-22(23)25)13-20-16-30(11-12-35-26(20)24)27(32)18-5-4-6-21(14-18)31-10-9-29-28(31)33/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,33)
• InChIKey: JERFERPTAIRHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(1-benzothiophen-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[7-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[7-(1-benzothien-3-yl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8524761
• LogD (pH = 7.4): 3.8524761
• Log P: 3.8524761
• 摩尔折射率: 138.5594 cm^3
• 极化性: 54.976093 Å^3
• 极化表面积: 71.11 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: 4.91
• LOG S: -7.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3