3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase编号: 730093
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C21H28N2O3/c1-21(2,25)12-11-15-7-6-8-16(13-15)20(24)23(3)14-18-17-9-4-5-10-19(17)26-22-18/h6-8,13,25H,4-5,9-12,14H2,1-3H3
• InChIKey: YRPRQLDZNRDILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3211071
• LogD (pH = 7.4): 3.3211083
• Log P: 3.3211083
• 摩尔折射率: 103.2048 cm^3
• 极化性: 38.651367 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.61
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6