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

• ChemBase编号: 222984
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NC1CCCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)NC1CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18(20-14-6-3-4-7-14)13-9-10-15-16(12-13)21-17-8-2-1-5-11-22(17)19(15)24/h9-10,12,14H,1-8,11H2,(H,20,23)
• InChIKey: QBTZTCAXPSPGBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278894
• PubChem CID: 8068898

理论计算性质

• Acid pKa: 14.053004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5418441
• LogD (pH = 7.4): 2.5422695
• Log P: 2.5422752
• 摩尔折射率: 94.7722 cm^3
• 极化性: 34.776955 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 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