N,N-bis(furan-2-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 735893
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1occc1)Cc1occc1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N(Cc1ccco1)Cc1ccco1
• InChI: InChI=1S/C22H18N2O4/c25-21-18-7-1-4-15-8-9-23(20(15)18)14-19(21)22(26)24(12-16-5-2-10-27-16)13-17-6-3-11-28-17/h1-7,10-11,14H,8-9,12-13H2
• InChIKey: QEJZXMGGLPGHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6228428
• LogD (pH = 7.4): 2.622843
• Log P: 2.622843
• 摩尔折射率: 104.26 cm^3
• 极化性: 38.611202 Å^3
• 极化表面积: 66.9 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 68.59 Å^2
• 可自由旋转的化学键: 5