N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 415077
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C22H20N2O3/c25-21-17-5-1-3-15-8-9-24(20(15)17)13-18(21)22(26)23-12-14-6-7-19-16(11-14)4-2-10-27-19/h1,3,5-7,11,13H,2,4,8-10,12H2,(H,23,26)
• InChIKey: KQVLPCQWSNSXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.822064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8809865
• LogD (pH = 7.4): 2.8809865
• Log P: 2.8809865
• 摩尔折射率: 104.3427 cm^3
• 极化性: 38.822487 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: 2.89
• LOG S: -4.3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3