10-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 590986
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C22H20N2O3/c1-14-5-2-3-8-19(14)27-16-11-24(12-16)22(26)18-13-23-10-9-15-6-4-7-17(20(15)23)21(18)25/h2-8,13,16H,9-12H2,1H3
• InChIKey: HWJBJIQHMLZMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0991166
• LogD (pH = 7.4): 3.0991166
• Log P: 3.0991166
• 摩尔折射率: 103.5476 cm^3
• 极化性: 38.828186 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: 2.0
• LOG S: -3.54
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3