N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 543750
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1oc(c(c1C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O4/c1-12-16(13(2)25-21-12)7-5-9-20-19(22)15-10-14-6-4-8-17(23-3)18(14)24-11-15/h4,6,8,15H,5,7,9-11H2,1-3H3,(H,20,22)
• InChIKey: OGEFPLPBNPUSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.977602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0908716
• LogD (pH = 7.4): 2.090925
• Log P: 2.0909257
• 摩尔折射率: 94.8516 cm^3
• 极化性: 36.01829 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6