N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 761681
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1oc(c(c1C)CCCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-16(13(2)23-20-12)7-5-9-19-18(21)15-10-14-6-3-4-8-17(14)22-11-15/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,19,21)
• InChIKey: CSPLRYKTWCITPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2485428
• LogD (pH = 7.4): 2.2485964
• Log P: 2.2485971
• 摩尔折射率: 88.3884 cm^3
• 极化性: 33.483227 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: 2.34
• LOG S: -3.49
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5