N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 445368
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H19FN4O2/c21-17-7-3-1-6-15(17)12-25-13-18(23-24-25)20(26)22-11-16-10-9-14-5-2-4-8-19(14)27-16/h1-8,13,16H,9-12H2,(H,22,26)/t16-/m1/s1
• InChIKey: MNNJWJTXEWDRDO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5358453
• LogD (pH = 7.4): 3.5358257
• Log P: 3.5358455
• 摩尔折射率: 109.8835 cm^3
• 极化性: 36.98482 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5