N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 723909
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2cc3c(nc2)CCCC3)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-15-6-7-20(27-15)19(24-8-10-26-11-9-24)14-23-21(25)17-12-16-4-2-3-5-18(16)22-13-17/h6-7,12-13,19H,2-5,8-11,14H2,1H3,(H,23,25)
• InChIKey: CLTOGPNFMZHLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6194212
• LogD (pH = 7.4): 1.9933008
• Log P: 2.0002522
• 摩尔折射率: 103.8516 cm^3
• 极化性: 39.51721 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5