N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 317707
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c1(cc(no1)Cc1ccc(F)cc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H19FN2O3/c22-16-8-5-14(6-9-16)11-17-12-20(27-24-17)21(25)23-13-18-10-7-15-3-1-2-4-19(15)26-18/h1-6,8-9,12,18H,7,10-11,13H2,(H,23,25)/t18-/m1/s1
• InChIKey: DJRHHTHLKFRSMA-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(4-fluorobenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.413113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6287937
• LogD (pH = 7.4): 3.6287572
• Log P: 3.6287944
• 摩尔折射率: 99.0154 cm^3
• 极化性: 37.031742 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5