N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 367609
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: C(=O)(c1nsnc1)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1nsnc1)CC1CCCO1
• InChI: InChI=1S/C21H27N3O5S/c1-21(12-27-13-21)14-29-19-8-15(5-6-18(19)26-2)10-24(11-16-4-3-7-28-16)20(25)17-9-22-30-23-17/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3
• InChIKey: LMGGRSSWTXTUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.089725
• LogD (pH = 7.4): 2.089725
• Log P: 2.089725
• 摩尔折射率: 113.3093 cm^3
• 极化性: 43.188652 Å^3
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.46
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 8