4-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine

• ChemBase编号: 428702
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1noc(c1)CN1CCOCC1)CC=C
• InChI: InChI=1S/C18H27N3O4/c1-3-4-18(23-2)5-7-21(8-6-18)17(22)16-13-15(25-19-16)14-20-9-11-24-12-10-20/h3,13H,1,4-12,14H2,2H3
• InChIKey: IWJHCIVDROXIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)morpholine
• 别名: 4-({3-[(4-allyl-4-methoxypiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

JChem

• Log P: 0.5693973
• 摩尔折射率: 95.7773 cm^3
• 极化性: 36.189964 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39878157
• LogD (pH = 7.4): 0.56677383

Provided by Chembridge

• Log P: -1.28
• LOG S: -1.97
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0