2-[4-(6-aminopyridine-3-carbonyl)morpholin-3-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 646137
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)c2cnc(cc2)N)C(CC(=O)N(Cc2noc(c2)C)C)COCC1
• Canonical SMILES: O=C(N(Cc1noc(c1)C)C)CC1COCCN1C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H23N5O4/c1-12-7-14(21-27-12)10-22(2)17(24)8-15-11-26-6-5-23(15)18(25)13-3-4-16(19)20-9-13/h3-4,7,9,15H,5-6,8,10-11H2,1-2H3,(H2,19,20)
• InChIKey: HWJRLKVVRKJQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-aminopyridine-3-carbonyl)morpholin-3-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(6-aminopyridine-3-carbonyl)morpholin-3-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-{4-[(6-amino-3-pyridinyl)carbonyl]-3-morpholinyl}-N-methyl-N-[(5-methyl-3-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79806477
• LogD (pH = 7.4): -0.6171021
• Log P: -0.6141787
• 摩尔折射率: 99.6132 cm^3
• 极化性: 36.75563 Å^3
• 极化表面积: 114.79 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: 6
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.93
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5