5-methyl-2-(naphthalen-1-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 788816
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nccs1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3OS/c1-15-19(14-25-12-5-10-20(25)22-23-11-13-27-22)24-21(26-15)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,11,13,20H,5,10,12,14H2,1H3
• InChIKey: NFZCRVVLIRSDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(naphthalen-1-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(naphthalen-1-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 5-methyl-2-(1-naphthyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.054235
• LogD (pH = 7.4): 4.155911
• Log P: 4.2260003
• 摩尔折射率: 117.9237 cm^3
• 极化性: 43.25507 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 4.11
• LOG S: -4.31
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4