3-[2-({1-[4-(furan-2-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 490618
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)N(CCNC2CCN(c3ccc(c4occc4)cc3)CC2)CCCO1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H27N3O3/c25-21-24(11-2-16-27-21)14-10-22-18-8-12-23(13-9-18)19-6-4-17(5-7-19)20-3-1-15-26-20/h1,3-7,15,18,22H,2,8-14,16H2
• InChIKey: UNFASQWPSUOGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[4-(furan-2-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC传统名: 3-[2-({1-[4-(furan-2-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• 别名: 3-[2-({1-[4-(2-furyl)phenyl]-4-piperidinyl}amino)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0031204
• LogD (pH = 7.4): 0.008873883
• Log P: 2.1857846
• 摩尔折射率: 104.9804 cm^3
• 极化性: 41.505398 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.04
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6