[(4-methanesulfonylphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 359867
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(noc2c1CCCC2)CN(Cc1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O3S/c1-19(11-13-7-9-14(10-8-13)23(2,20)21)12-16-15-5-3-4-6-17(15)22-18-16/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: VIFDJXGHZHQSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0100203
• LogD (pH = 7.4): 2.1398554
• Log P: 2.1417894
• 摩尔折射率: 91.6504 cm^3
• 极化性: 35.417507 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.06
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5