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

• ChemBase编号: 525132
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H23NO4/c1-14-17(23-12-11-21-14)18(20)19-9-10-22-16(13-19)8-7-15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3
• InChIKey: NUDDEOUNCGKUKO-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-(2-phenylethyl)morpholine
• IUPAC传统名: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4897251
• LogD (pH = 7.4): 1.4897255
• Log P: 1.4897255
• 摩尔折射率: 88.9179 cm^3
• 极化性: 33.94568 Å^3
• 极化表面积: 48.0 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: 3.03
• LOG S: -3.55
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4