N-(furan-3-ylmethyl)-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 661377
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(Cc1cocc1)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N(Cc1cocc1)C
• InChI: InChI=1S/C20H18N2O3/c1-13(19(23)21(2)11-14-9-10-25-12-14)22-17-8-4-6-15-5-3-7-16(18(15)17)20(22)24/h3-10,12-13H,11H2,1-2H3
• InChIKey: FZHWTPOINDUEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-(3-furylmethyl)-N-methyl-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.411018
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4973032
• LogD (pH = 7.4): 2.4973032
• Log P: 2.4973032
• 摩尔折射率: 94.4197 cm^3
• 极化性: 36.99039 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.88
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4