4-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 645288
• 分子式: C24H29N3OS
• 平均质量: 407.57156
• 单一同位素质量: 407.20313356
• SMILES: c1(nc(c(o1)C)CN1CCC(N2CCSCC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)N1CCSCC1)c1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3OS/c1-18-23(17-26-11-9-20(10-12-26)27-13-15-29-16-14-27)25-24(28-18)22-8-4-6-19-5-2-3-7-21(19)22/h2-8,20H,9-17H2,1H3
• InChIKey: VGMCPHZHIQCTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47068495
• LogD (pH = 7.4): 1.7241095
• Log P: 3.5397792
• 摩尔折射率: 132.3006 cm^3
• 极化性: 49.006554 Å^3
• 极化表面积: 32.51 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: 3.83
• LOG S: -3.94
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4