N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 861762
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1cc2c(nc1)CCCC2)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)CCCC2)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C22H26N4O2/c1-3-26(22(27)16-12-15-6-4-5-7-18(15)23-14-16)11-10-21-24-19-9-8-17(28-2)13-20(19)25-21/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)
• InChIKey: AWAMRCUFQSBTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4001906
• LogD (pH = 7.4): 2.8883824
• Log P: 2.8997831
• 摩尔折射率: 108.5926 cm^3
• 极化性: 42.53805 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6