N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 864428
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(cc(no1)CNC(=O)C1Cc2c(OC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C17H18N2O3/c20-17(13-7-12-3-1-2-4-15(12)21-10-13)18-9-14-8-16(22-19-14)11-5-6-11/h1-4,8,11,13H,5-7,9-10H2,(H,18,20)
• InChIKey: UUPDSURLHNWAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.406987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8892373
• LogD (pH = 7.4): 1.8892378
• Log P: 1.8892382
• 摩尔折射率: 81.1121 cm^3
• 极化性: 31.000874 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: 1.64
• LOG S: -2.78
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4