4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(3-phenylpropyl)morpholine

• ChemBase编号: 641266
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25NO4/c1-15-18(24-13-12-22-15)19(21)20-10-11-23-17(14-20)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
• InChIKey: VPUZBVZAMAIRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(3-phenylpropyl)morpholine
• 别名: 4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9342937
• LogD (pH = 7.4): 1.9342941
• Log P: 1.9342941
• 摩尔折射率: 93.5189 cm^3
• 极化性: 35.78421 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 3.56
• LOG S: -3.98
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5