N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(quinoxalin-2-ylmethyl)propanamide

• ChemBase编号: 453533
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(CN(C(=O)CCc2c(ncs2)C)C)cnc2c1cccc2
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-16(23-11-19-12)7-8-17(22)21(2)10-13-9-18-14-5-3-4-6-15(14)20-13/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: HEDAXKPMAWQLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(quinoxalin-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(quinoxalin-2-ylmethyl)propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-(2-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7499903
• LogD (pH = 7.4): 1.7503476
• Log P: 1.7503523
• 摩尔折射率: 88.803 cm^3
• 极化性: 35.59023 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.44
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5