methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 526268
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(noc1CN(Cc1scc(c1)CN1CCCC1)C)C(C)C
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H26N4OS/c1-13(2)17-18-16(22-19-17)11-20(3)10-15-8-14(12-23-15)9-21-6-4-5-7-21/h8,12-13H,4-7,9-11H2,1-3H3
• InChIKey: XZMNZVLGBDNQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15913355
• LogD (pH = 7.4): 2.1050425
• Log P: 3.5336273
• 摩尔折射率: 95.9558 cm^3
• 极化性: 36.18141 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.37
• LOG S: -2.65
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7