N-(2-hydroxy-2-phenylethyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase编号: 223125
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCC(c1ccccc1)O)cc3
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c26-19(15-7-3-1-4-8-15)14-23-21(27)16-10-11-17-18(13-16)24-20-9-5-2-6-12-25(20)22(17)28/h1,3-4,7-8,10-11,13,19,26H,2,5-6,9,12,14H2,(H,23,27)
• InChIKey: ZIUCKUVGLBUGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

登记号

• PubChem SID: 164279035
• PubChem CID: 45490711

理论计算性质

• Acid pKa: 13.69453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2812808
• LogD (pH = 7.4): 2.2817059
• Log P: 2.2817113
• 摩尔折射率: 108.9341 cm^3
• 极化性: 40.188625 Å^3
• 极化表面积: 82.0 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