[3-(1H-imidazol-1-yl)propyl][(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 705270
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(onc(c1)C)CN(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Cc1noc(c1)CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C17H21N5O/c1-15-11-17(23-20-15)13-22(12-16-3-5-18-6-4-16)9-2-8-21-10-7-19-14-21/h3-7,10-11,14H,2,8-9,12-13H2,1H3
• InChIKey: TVPBLEUAEGJEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl][(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(3-methyl-1,2-oxazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(3-methylisoxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8058972
• LogD (pH = 7.4): 0.32939318
• Log P: 0.8042466
• 摩尔折射率: 89.7733 cm^3
• 极化性: 33.8239 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: 0.17
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8