4,6-dimethyl-3-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 320080
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-15-13-16(2)22-20(24)19(15)21(25)23-11-12-26-18(14-23)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,22,24)
• InChIKey: KSKPOQYGCJLMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[2-(3-phenylpropyl)-4-morpholinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.433485
• LogD (pH = 7.4): 2.4333973
• Log P: 2.4334867
• 摩尔折射率: 103.1506 cm^3
• 极化性: 39.043823 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.63
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5