2-amino-8-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 605378
• 分子式: C14H13N3O2S2
• 平均质量: 319.40192
• 单一同位素质量: 319.04491867
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1scc(c1)C#CCO
• Canonical SMILES: Nc1nc2c(s1)C(CC(=O)NC2)c1cc(cs1)C#CCO
• InChI: InChI=1S/C14H13N3O2S2/c15-14-17-10-6-16-12(19)5-9(13(10)21-14)11-4-8(7-20-11)2-1-3-18/h4,7,9,18H,3,5-6H2,(H2,15,17)(H,16,19)
• InChIKey: XDPJKDJZYUCZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.205906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9762448
• LogD (pH = 7.4): 0.99155056
• Log P: 0.99175036
• 摩尔折射率: 79.9976 cm^3
• 极化性: 30.465357 Å^3
• 极化表面积: 88.24 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: 3
• Log P: -1.09
• LOG S: -1.91
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3