N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 641204
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-23-18-8-4-2-6-15(18)11-17(21(23)25)20(24)22-12-14-10-16-7-3-5-9-19(16)26-13-14/h3,5,7,9,11,14H,2,4,6,8,10,12-13H2,1H3,(H,22,24)
• InChIKey: LNTRUDHGOGNVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9817729
• LogD (pH = 7.4): 1.9817734
• Log P: 1.9817734
• 摩尔折射率: 101.6311 cm^3
• 极化性: 38.37492 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3