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

• ChemBase编号: 422454
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(noc2c1CCCC2)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C14H20N4O/c1-10-7-15-14(16-10)9-18(2)8-12-11-5-3-4-6-13(11)19-17-12/h7H,3-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: IHYJHDFURYZVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70403117
• LogD (pH = 7.4): 1.3657261
• Log P: 1.3875475
• 摩尔折射率: 74.5201 cm^3
• 极化性: 28.017094 Å^3
• 极化表面积: 57.95 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: 0.93
• LOG S: -2.39
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4