7-amino-4-[2-(cyclopentyloxy)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase编号: 651250
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1c(OC2CCCC2)cccc1
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H21N3O2/c20-17-10-9-14-15(11-18(23)22-19(14)21-17)13-7-3-4-8-16(13)24-12-5-1-2-6-12/h3-4,7-10,12,15H,1-2,5-6,11H2,(H3,20,21,22,23)
• InChIKey: WHRVHZVHDZMASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-4-[2-(cyclopentyloxy)phenyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC传统名: 7-amino-4-[2-(cyclopentyloxy)phenyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• 别名: 7-amino-4-[2-(cyclopentyloxy)phenyl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.934089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9317706
• LogD (pH = 7.4): 3.2700944
• Log P: 3.2767892
• 摩尔折射率: 94.8764 cm^3
• 极化性: 35.308586 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.58
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3