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

• ChemBase编号: 480219
• 分子式: C17H27NO4
• 平均质量: 309.40058
• 单一同位素质量: 309.19400835
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(OCC1)CC1CCCCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C17H27NO4/c1-13-16(22-10-9-20-13)17(19)18-7-8-21-15(12-18)11-14-5-3-2-4-6-14/h14-15H,2-12H2,1H3
• InChIKey: SOMHRTDQJJIBLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5129204
• LogD (pH = 7.4): 1.5129207
• Log P: 1.5129207
• 摩尔折射率: 85.3723 cm^3
• 极化性: 32.920235 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.36
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3