N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 569513
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1nc(sc1)N)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1csc(n1)N
• InChI: InChI=1S/C18H16N4O2S/c1-10(16(23)20-8-12-9-25-18(19)21-12)22-14-7-3-5-11-4-2-6-13(15(11)14)17(22)24/h2-7,9-10H,8H2,1H3,(H2,19,21)(H,20,23)
• InChIKey: OZFAIXDFWVPWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.188335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6978214
• LogD (pH = 7.4): 1.7285626
• Log P: 1.7289705
• 摩尔折射率: 95.8695 cm^3
• 极化性: 37.193005 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 1.16
• LOG S: -3.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4