N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 628215
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: C(=O)(N1C(CC(=O)NCCc2c(ncs2)C)COCC1)N1CCCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)N1CCCC1)NCCc1scnc1C
• InChI: InChI=1S/C17H26N4O3S/c1-13-15(25-12-19-13)4-5-18-16(22)10-14-11-24-9-8-21(14)17(23)20-6-2-3-7-20/h12,14H,2-11H2,1H3,(H,18,22)
• InChIKey: LRLSWHMXYODGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[4-(1-pyrrolidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.411314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15492737
• LogD (pH = 7.4): -0.15460347
• Log P: -0.15459932
• 摩尔折射率: 95.58 cm^3
• 极化性: 36.68006 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.13
• LOG S: -3.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5