1-{3-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 497568
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1nc(C)cnc1C
• InChI: InChI=1S/C26H27N5O4/c1-16-14-28-17(2)23(29-16)19-11-20-15-30(9-10-35-24(20)22(13-19)34-3)25(32)18-5-4-6-21(12-18)31-8-7-27-26(31)33/h4-6,11-14H,7-10,15H2,1-3H3,(H,27,33)
• InChIKey: BELIXGHOUUVATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[7-(3,6-dimethyl-2-pyrazinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1896664
• LogD (pH = 7.4): 1.1896967
• Log P: 1.189697
• 摩尔折射率: 129.7165 cm^3
• 极化性: 50.55741 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.2
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3