4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 658449
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: n1c(C2c3c(NC(=O)C2)ccc(c3)OC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H15N5O3/c1-26-11-3-5-14-12(7-11)13(8-17(25)22-14)19-23-18(24-27-19)10-2-4-15-16(6-10)21-9-20-15/h2-7,9,13H,8H2,1H3,(H,20,21)(H,22,25)
• InChIKey: QCZBHPNHADVVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-6-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 11.506275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2136943
• LogD (pH = 7.4): 2.4637108
• Log P: 2.4684649
• 摩尔折射率: 109.6817 cm^3
• 极化性: 38.13528 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 3