diethyl({4-[(3S)-3-ethylmorpholine-4-carbonyl]-5-phenylfuran-2-yl}methyl)amine

• ChemBase编号: 425105
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(=O)N2[C@H](COCC2)CC)c(oc(c1)CN(CC)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCOC[C@@H]1CC)c1ccccc1)CC
• InChI: InChI=1S/C22H30N2O3/c1-4-18-16-26-13-12-24(18)22(25)20-14-19(15-23(5-2)6-3)27-21(20)17-10-8-7-9-11-17/h7-11,14,18H,4-6,12-13,15-16H2,1-3H3/t18-/m0/s1
• InChIKey: IRVGAYXQSJEMDY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({4-[(3S)-3-ethylmorpholine-4-carbonyl]-5-phenylfuran-2-yl}methyl)amine
• IUPAC传统名: diethyl({4-[(3S)-3-ethylmorpholine-4-carbonyl]-5-phenylfuran-2-yl}methyl)amine
• 别名: N-ethyl-N-[(4-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-5-phenyl-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3299224
• LogD (pH = 7.4): 2.0639648
• Log P: 3.274321
• 摩尔折射率: 108.3916 cm^3
• 极化性: 42.738205 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7