methyl(1,2-oxazol-3-ylmethyl)[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 827449
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: C(=O)(c1scnc1)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C22H26N4O3S/c1-25(14-19-8-10-29-24-19)12-17-4-6-20(7-5-17)28-15-18-3-2-9-26(13-18)22(27)21-11-23-16-30-21/h4-8,10-11,16,18H,2-3,9,12-15H2,1H3
• InChIKey: LAOUMSSOMRPTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl)[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl)[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: (3-isoxazolylmethyl)methyl(4-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1029767
• LogD (pH = 7.4): 2.249506
• Log P: 2.3287263
• 摩尔折射率: 116.7008 cm^3
• 极化性: 44.19969 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.52
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8