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

• ChemBase编号: 330980
• 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)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C22H20N2O3/c1-23(12-16-11-15-5-2-3-8-19(15)27-16)22(26)18-13-24-10-9-14-6-4-7-17(20(14)24)21(18)25/h2-8,13,16H,9-12H2,1H3
• InChIKey: LDTAEPGTLALCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7971084
• LogD (pH = 7.4): 2.7971087
• Log P: 2.7971087
• 摩尔折射率: 103.785 cm^3
• 极化性: 38.901245 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3