N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 744782
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(=O)n(c2c(o1)ccc(c2)C(=O)NCc1sc(nc1CC)C)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1ccc2c(c1)n(C)c(=O)o2)C
• InChI: InChI=1S/C16H17N3O3S/c1-4-11-14(23-9(2)18-11)8-17-15(20)10-5-6-13-12(7-10)19(3)16(21)22-13/h5-7H,4,8H2,1-3H3,(H,17,20)
• InChIKey: CVDZZSCSWAIXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.268527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7393187
• LogD (pH = 7.4): 1.7406678
• Log P: 1.7406851
• 摩尔折射率: 86.6194 cm^3
• 极化性: 32.62386 Å^3
• 极化表面积: 71.53 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: 1.89
• LOG S: -3.23
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4