N,N-dimethyl-5-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 390247
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(noc2c1CCCC2)CN(Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)17-9-8-13(10-18-17)11-21(3)12-15-14-6-4-5-7-16(14)22-19-15/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: IGTFDUJXNGGYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6407999
• LogD (pH = 7.4): 2.7286663
• Log P: 2.7863097
• 摩尔折射率: 90.232 cm^3
• 极化性: 33.3524 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5