N-(2-{4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide

• ChemBase编号: 323686
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(scc1C)CN1CC(OCC1)CCNC(=O)C1CNC1
• Canonical SMILES: O=C(C1CNC1)NCCC1OCCN(C1)Cc1scc(n1)C
• InChI: InChI=1S/C15H24N4O2S/c1-11-10-22-14(18-11)9-19-4-5-21-13(8-19)2-3-17-15(20)12-6-16-7-12/h10,12-13,16H,2-9H2,1H3,(H,17,20)
• InChIKey: SAXQGBYJJDTMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide
• IUPAC传统名: N-(2-{4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide
• 别名: N-(2-{4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.236665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.34169
• LogD (pH = 7.4): -2.7577481
• Log P: -0.7726834
• 摩尔折射率: 85.6529 cm^3
• 极化性: 33.649754 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.94
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6