4-(5-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}furan-2-carbonyl)morpholine

• ChemBase编号: 841205
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CCOCC2)oc(cc1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(o1)C(=O)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C19H28N2O4/c1-2-3-6-16(15-20-9-4-5-10-20)24-18-8-7-17(25-18)19(22)21-11-13-23-14-12-21/h2,7-8,16H,1,3-6,9-15H2
• InChIKey: RTVIUJFSVXFKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}furan-2-carbonyl)morpholine
• IUPAC传统名: 4-(5-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}furan-2-carbonyl)morpholine
• 别名: 4-(5-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)tetrahydrofuran-2-yl]methyl}-2-furoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0897113
• LogD (pH = 7.4): 0.587986
• Log P: 1.9932929
• 摩尔折射率: 95.8607 cm^3
• 极化性: 37.033916 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.12
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5