N3,N3-dimethyl-N5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-thiadiazole-3,5-diamine

• ChemBase编号: 481875
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(nsc1NCC1Cc2c(OCC1)cccc2)N(C)C
• Canonical SMILES: CN(c1nsc(n1)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C15H20N4OS/c1-19(2)14-17-15(21-18-14)16-10-11-7-8-20-13-6-4-3-5-12(13)9-11/h3-6,11H,7-10H2,1-2H3,(H,16,17,18)
• InChIKey: YHUASUNHYDTKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.804099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4666038
• LogD (pH = 7.4): 3.4683518
• Log P: 3.4683743
• 摩尔折射率: 88.2932 cm^3
• 极化性: 31.8634 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: 2.73
• LOG S: -3.75
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4