5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 439759
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: s1c(nnc1C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nnc(s1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C14H17N3OS/c1-10-16-17-14(19-10)15-9-11-6-7-18-13-5-3-2-4-12(13)8-11/h2-5,11H,6-9H2,1H3,(H,15,17)
• InChIKey: MWULAJFYJGIQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine
• 别名: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.44381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.21983
• LogD (pH = 7.4): 2.219856
• Log P: 2.2198565
• 摩尔折射率: 78.6688 cm^3
• 极化性: 28.817802 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.72
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3