N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 779089
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C19H19N3O3/c1-11-7-15(17-12(2)22-25-19(17)21-11)18(23)20-9-13-8-14-5-3-4-6-16(14)24-10-13/h3-7,13H,8-10H2,1-2H3,(H,20,23)
• InChIKey: PMZVAAREPQDSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.975101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6319734
• LogD (pH = 7.4): 1.631975
• Log P: 1.6319752
• 摩尔折射率: 93.2535 cm^3
• 极化性: 35.554817 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 3