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

• ChemBase编号: 387580
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(cc(no1)C(C)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-11(2)14-9-16(22-19-14)17(20)18-10-13-8-7-12-5-3-4-6-15(12)21-13/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,20)/t13-/m1/s1
• InChIKey: HFDRVHIQNVYZLX-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.428609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8952737
• LogD (pH = 7.4): 2.8952389
• Log P: 2.8952749
• 摩尔折射率: 83.2785 cm^3
• 极化性: 31.446749 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.34
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4