N5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine

• ChemBase编号: 585564
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(nsc1NCC1Cc2c(OC1)c(OC)ccc2)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1snc(n1)N(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-19(2)14-17-15(22-18-14)16-8-10-7-11-5-4-6-12(20-3)13(11)21-9-10/h4-6,10H,7-9H2,1-3H3,(H,16,17,18)
• InChIKey: PVSRQDULWAABFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine
• IUPAC传统名: N5-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine
• 别名: N~5~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~3~,N~3~-dimethyl-1,2,4-thiadiazole-3,5-diamine

理论计算性质

JChem

• Acid pKa: 13.736521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9059222
• LogD (pH = 7.4): 2.9076686
• Log P: 2.907691
• 摩尔折射率: 90.0566 cm^3
• 极化性: 32.569397 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.36
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5