14-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 477258
• 分子式: C18H15N3O2S
• 平均质量: 337.3956
• 单一同位素质量: 337.08849774
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C18H15N3O2S/c22-7-3-4-12-8-15(24-11-12)13-9-17(23)19-10-14-18(13)21-6-2-1-5-16(21)20-14/h1-2,5-6,8,11,13,22H,7,9-10H2,(H,19,23)
• InChIKey: FXVATYDTDYBULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.462197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.62182236
• LogD (pH = 7.4): 0.9665189
• Log P: 0.9735451
• 摩尔折射率: 90.5873 cm^3
• 极化性: 34.427917 Å^3
• 极化表面积: 66.63 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: 2
• Log P: -0.12
• LOG S: -2.87
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3