N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 548049
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-14-6-7-16(11-22-14)27-13-17-10-19(24-28-17)21(25)23-12-20-18-5-3-2-4-15(18)8-9-26-20/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,23,25)
• InChIKey: RIGAQGGEKIDODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.145501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7668995
• LogD (pH = 7.4): 1.972168
• Log P: 1.9756118
• 摩尔折射率: 103.1269 cm^3
• 极化性: 39.000557 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6