2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 710488
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: s1c(nnc1N)SCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C15H18N4O3S2/c1-21-11-3-2-10-4-9(7-22-12(10)5-11)6-17-13(20)8-23-15-19-18-14(16)24-15/h2-3,5,9H,4,6-8H2,1H3,(H2,16,18)(H,17,20)
• InChIKey: CHGNUVZSUVZXEZ-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-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.18123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1302527
• LogD (pH = 7.4): 1.1302544
• Log P: 1.1302544
• 摩尔折射率: 95.6814 cm^3
• 极化性: 35.863297 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 6