N5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N3,N3-dimethyl-1,2,4-thiadiazole-3,5-diamine

• ChemBase编号: 684790
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1c(nsc1NCC1Cc2c(OC1)cccc2)N(C)C
• Canonical SMILES: CN(c1nsc(n1)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C14H18N4OS/c1-18(2)13-16-14(20-17-13)15-8-10-7-11-5-3-4-6-12(11)19-9-10/h3-6,10H,7-9H2,1-2H3,(H,15,16,17)
• InChIKey: PYFZYIJQAQRXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.736522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0635936
• LogD (pH = 7.4): 3.0653398
• Log P: 3.0653625
• 摩尔折射率: 83.5934 cm^3
• 极化性: 30.027754 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.28
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4