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

• ChemBase编号: 361599
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2C(CC(=O)N(CCc3ncccc3)C)COCC2)onc(c1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC1COCCN1C(=O)c1onc(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-14-11-17(27-21-14)19(25)23-9-10-26-13-16(23)12-18(24)22(2)8-6-15-5-3-4-7-20-15/h3-5,7,11,16H,6,8-10,12-13H2,1-2H3
• InChIKey: NJQHDNFPPFKODP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33486208
• LogD (pH = 7.4): -0.29147205
• Log P: -0.29088756
• 摩尔折射率: 98.618 cm^3
• 极化性: 37.431637 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -2.05
• LOG S: -0.17
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6