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

• ChemBase编号: 444828
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(noc2c1CCCC2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)CCc1scnc1C
• InChI: InChI=1S/C15H19N3O2S/c1-10-13(21-9-16-10)7-8-18(2)15(19)14-11-5-3-4-6-12(11)20-17-14/h9H,3-8H2,1-2H3
• InChIKey: PXXFCAOJVYGQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.1733906
• LogD (pH = 7.4): 2.1737144
• Log P: 2.1737185
• 摩尔折射率: 82.5755 cm^3
• 极化性: 30.357473 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: 0.86
• LOG S: -2.16
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4