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

• ChemBase编号: 351776
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(noc1CN(CC1CN(CC1)C(C)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C18H25ClN4O/c1-13(2)23-9-8-14(11-23)10-22(3)12-17-20-18(21-24-17)15-4-6-16(19)7-5-15/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: UEBJHPRHGPDLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-isopropylpyrrolidin-3-yl)methyl]methylamine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76199937
• LogD (pH = 7.4): 1.040315
• Log P: 3.6593354
• 摩尔折射率: 109.4964 cm^3
• 极化性: 38.31857 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5