(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 408219
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-11-15(10-20-6-5-12(8-18)9-20)19-16(21-11)13-3-2-4-14(17)7-13/h2-4,7,12H,5-6,8-10,18H2,1H3
• InChIKey: HESPFHRXBYANRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8107536
• LogD (pH = 7.4): -0.82313186
• Log P: 2.0351486
• 摩尔折射率: 95.344 cm^3
• 极化性: 33.58153 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.64
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4