N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 357126
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(noc2c1CCCC2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-22(19(23)17-15-9-5-6-10-16(15)24-21-17)11-14-12-25-18(20-14)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3
• InChIKey: KURYBQMIYWMCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7273822
• LogD (pH = 7.4): 3.7274885
• Log P: 3.72749
• 摩尔折射率: 107.9139 cm^3
• 极化性: 36.971012 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.78
• LOG S: -4.15
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4