N-methyl-N-[(2-methyl-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: 575315
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(Cc1nc(sc1)C)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H19N3O2S/c1-12(19(24)22(3)10-15-11-26-13(2)21-15)23-17-9-5-7-14-6-4-8-16(18(14)17)20(23)25/h4-9,11-12H,10H2,1-3H3
• InChIKey: ONTOZVPZFRJNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-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-methyl-N-[(2-methyl-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-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.395046
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2194047
• LogD (pH = 7.4): 2.2203748
• Log P: 2.2203872
• 摩尔折射率: 101.0332 cm^3
• 极化性: 39.658085 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.17
• LOG S: -4.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4