1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 654215
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2n(ccn2)C[C@@H]2Oc3c(CC2)cccc3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H18N4O/c1-12-16(20-11-19-12)17-18-8-9-21(17)10-14-7-6-13-4-2-3-5-15(13)22-14/h2-5,8-9,11,14H,6-7,10H2,1H3,(H,19,20)/t14-/m1/s1
• InChIKey: ULCPEJTYXGQYCM-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.188465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6592273
• LogD (pH = 7.4): 2.2105057
• Log P: 2.2243972
• 摩尔折射率: 94.5679 cm^3
• 极化性: 32.735847 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.94
• LOG S: -3.86
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3