N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 819995
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H21N3O3/c1-19(2,3)13-6-7-15-14(9-13)21-16(25-15)10-20-18(24)12-5-8-17(23)22(4)11-12/h5-9,11H,10H2,1-4H3,(H,20,24)
• InChIKey: RTXNUIBPBSGTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7816395
• LogD (pH = 7.4): 1.7816404
• Log P: 1.7816408
• 摩尔折射率: 94.9307 cm^3
• 极化性: 37.045063 Å^3
• 极化表面积: 75.44 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: 2.19
• LOG S: -3.54
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4