N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 482236
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: C(=O)(c1nsnc1)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1nsnc1)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C21H22N4O3S/c26-21(20-11-23-29-24-20)25(13-18-5-1-2-8-22-18)12-16-4-3-6-19(10-16)28-15-17-7-9-27-14-17/h1-6,8,10-11,17H,7,9,12-15H2
• InChIKey: FDDRKVLWKPAYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.195731
• LogD (pH = 7.4): 2.2131624
• Log P: 2.2133896
• 摩尔折射率: 110.937 cm^3
• 极化性: 41.970142 Å^3
• 极化表面积: 77.44 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: 1.3
• LOG S: -3.37
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 8