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

• ChemBase编号: 358746
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: N1(C(=O)c2nsnc2)CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C21H25N5O3S/c1-25(14-18-8-10-29-23-18)12-16-4-6-19(7-5-16)28-15-17-3-2-9-26(13-17)21(27)20-11-22-30-24-20/h4-8,10-11,17H,2-3,9,12-15H2,1H3
• InChIKey: UXEHPEJPNULTSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.080051
• LogD (pH = 7.4): 2.2265759
• Log P: 2.3057961
• 摩尔折射率: 116.1125 cm^3
• 极化性: 43.388523 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.28
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8