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

• ChemBase编号: 656779
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c12nc3c(n1ccs2)C(CC(=O)NC3)COCc1ccccc1
• Canonical SMILES: O=C1NCc2c(C(C1)COCc1ccccc1)n1c(n2)scc1
• InChI: InChI=1S/C17H17N3O2S/c21-15-8-13(11-22-10-12-4-2-1-3-5-12)16-14(9-18-15)19-17-20(16)6-7-23-17/h1-7,13H,8-11H2,(H,18,21)
• InChIKey: MWDHNTMGVIECEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[(benzyloxy)methyl]-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-[(benzyloxy)methyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[(benzyloxy)methyl]-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: 13.800014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2210084
• LogD (pH = 7.4): 1.2264743
• Log P: 1.2265446
• 摩尔折射率: 99.8691 cm^3
• 极化性: 33.79538 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4