N-(1H-1,3-benzodiazol-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 227867
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H21N3O4/c1-13-9-22(27)29-19-11-18(28-2)14(10-15(13)19)7-8-21(26)23-12-20-24-16-5-3-4-6-17(16)25-20/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: QPAOQVVJCMQLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

登记号

• PubChem SID: 164283777
• PubChem CID: 71754985

理论计算性质

• Acid pKa: 11.469067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3821356
• LogD (pH = 7.4): 2.5061402
• Log P: 2.5080311
• 摩尔折射率: 107.7714 cm^3
• 极化性: 42.534622 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds