N,N-dimethyl-2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 644549
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N1C(CC(=O)N(C)C)COCC1
• Canonical SMILES: O=C(N(C)C)CC1COCCN1C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-15-20(18(9-10-22-15)16-7-5-4-6-8-16)21(26)24-11-12-27-14-17(24)13-19(25)23(2)3/h4-10,17H,11-14H2,1-3H3
• InChIKey: SWBLJSYTNDBVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N,N-dimethyl-2-{4-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9235046
• LogD (pH = 7.4): 1.0273205
• Log P: 1.0288335
• 摩尔折射率: 103.6449 cm^3
• 极化性: 40.879982 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4