13-(2-phenylethyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 391228
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c12nc3c(n1ccs2)C(CC(=O)NC3)CCc1ccccc1
• Canonical SMILES: O=C1NCc2c(C(C1)CCc1ccccc1)n1c(n2)scc1
• InChI: InChI=1S/C17H17N3OS/c21-15-10-13(7-6-12-4-2-1-3-5-12)16-14(11-18-15)19-17-20(16)8-9-22-17/h1-5,8-9,13H,6-7,10-11H2,(H,18,21)
• InChIKey: XWTCPODZSWAIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-phenylethyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(2-phenylethyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 14.008356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.271205
• LogD (pH = 7.4): 2.2769344
• Log P: 2.277008
• 摩尔折射率: 97.9724 cm^3
• 极化性: 33.01503 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.26
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3