5-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 475499
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(c(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C15H15N3O4/c19-14(12-13(15(20)21)18-8-17-12)16-7-10-6-5-9-3-1-2-4-11(9)22-10/h1-4,8,10H,5-7H2,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1
• InChIKey: IZGKKAOSGPIHTH-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3357904
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6327076
• LogD (pH = 7.4): -2.0434299
• Log P: 0.67007697
• 摩尔折射率: 77.8826 cm^3
• 极化性: 29.243418 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.02
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4