2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 570981
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: s1c(nnc1N)SCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H18N4O2S2/c16-14-18-19-15(23-14)22-9-13(20)17-8-10-5-6-21-12-4-2-1-3-11(12)7-10/h1-4,10H,5-9H2,(H2,16,18)(H,17,20)
• InChIKey: ANJXSSXOCRNMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.9
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.51

JChem

• 摩尔折射率: 93.918 cm^3
• 极化性: 35.147682 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.251646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.690936
• LogD (pH = 7.4): 1.6909375
• Log P: 1.6909376