methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 540562
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(cc(o1)CN(Cc1sc(cc1)CN1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N3OS/c1-23(14-18-13-21(22-25-18)17-7-3-2-4-8-17)15-19-9-10-20(26-19)16-24-11-5-6-12-24/h2-4,7-10,13H,5-6,11-12,14-16H2,1H3
• InChIKey: LFENQMFPHZOMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5756775
• LogD (pH = 7.4): 2.4858782
• Log P: 4.3492527
• 摩尔折射率: 108.0547 cm^3
• 极化性: 42.58236 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.4
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7