3-{[3-(3-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase编号: 221036
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OC1C(=O)Nc2c(CC1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)nc2c(c1=O)cc(cc2)OC1CCc2c(NC1=O)cccc2
• InChI: InChI=1S/C26H23N3O4/c1-16-27-23-12-11-20(33-24-13-10-17-6-3-4-9-22(17)28-25(24)30)15-21(23)26(31)29(16)18-7-5-8-19(14-18)32-2/h3-9,11-12,14-15,24H,10,13H2,1-2H3,(H,28,30)
• InChIKey: YEJAZSGONZQRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methoxyphenyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl]oxy}-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC传统名: 3-{[3-(3-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]oxy}-1,3,4,5-tetrahydro-1-benzazepin-2-one

登记号

• PubChem SID: 164276946
• PubChem CID: 42648720

理论计算性质

• Acid pKa: 12.422018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9484308
• LogD (pH = 7.4): 3.9484272
• Log P: 3.9484313
• 摩尔折射率: 127.0084 cm^3
• 极化性: 47.213516 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds