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

• ChemBase编号: 620793
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4/c1-25-11-9-22(12-15-5-3-10-26-15)20(24)17-13-21-8-7-14-4-2-6-16(18(14)21)19(17)23/h2,4,6,13,15H,3,5,7-12H2,1H3
• InChIKey: XSGIVWDXEBLGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4250168
• LogD (pH = 7.4): 1.425017
• Log P: 1.425017
• 摩尔折射率: 99.5512 cm^3
• 极化性: 37.405033 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.35
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6