5-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 580376
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(c(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)[nH]cn1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H17N3O5/c1-23-11-3-2-10-4-9(7-24-12(10)5-11)6-17-15(20)13-14(16(21)22)19-8-18-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: QQQKTSAHVXBYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3365157
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1901257
• LogD (pH = 7.4): -2.6017005
• Log P: 0.11185308
• 摩尔折射率: 84.6848 cm^3
• 极化性: 31.865658 Å^3
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.01
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 5