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

• ChemBase编号: 474457
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CC1)N
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCC(C1)N
• InChI: InChI=1S/C16H21N3OS/c1-11-15(10-19-8-7-13(17)9-19)18-16(20-11)12-3-5-14(21-2)6-4-12/h3-6,13H,7-10,17H2,1-2H3
• InChIKey: OXRIKAUUTYAPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3828707
• LogD (pH = 7.4): -0.20625122
• Log P: 1.9417726
• 摩尔折射率: 98.3145 cm^3
• 极化性: 34.77204 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: 2.47
• LOG S: -2.51
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4