[(3-ethyl-1,2-oxazol-5-yl)methyl]({4-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine

• ChemBase编号: 458976
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1oc(cc1CC)CNCc1ccc(c2cc(N3CCCC3)cnn2)cc1
• Canonical SMILES: CCc1noc(c1)CNCc1ccc(cc1)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-2-18-11-20(27-25-18)15-22-13-16-5-7-17(8-6-16)21-12-19(14-23-24-21)26-9-3-4-10-26/h5-8,11-12,14,22H,2-4,9-10,13,15H2,1H3
• InChIKey: XZNOVEWNEJVDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({4-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({4-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine
• 别名: 1-(3-ethyl-5-isoxazolyl)-N-{4-[5-(1-pyrrolidinyl)-3-pyridazinyl]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33925363
• LogD (pH = 7.4): 2.4143276
• Log P: 2.7219949
• 摩尔折射率: 108.8967 cm^3
• 极化性: 41.661835 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.8
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7