3-{2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 503635
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: c1(C(=O)N2CC(c3nn(nn3)CCOC)OCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C18H24N6O4/c1-27-8-7-24-21-16(20-22-24)15-11-23(6-9-28-15)18(26)13-10-12-4-2-3-5-14(12)19-17(13)25/h10,15H,2-9,11H2,1H3,(H,19,25)
• InChIKey: ICVDTYCWILMKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963415
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.070875615
• LogD (pH = 7.4): 0.07076885
• Log P: 0.07087729
• 摩尔折射率: 114.3128 cm^3
• 极化性: 37.8753 Å^3
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.33
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 5