N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase编号: 771719
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(C(=O)NCC1CN(Cc2oc(c(c2)C)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(C(=O)N1CCOCC1)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C18H27N3O4/c1-13-9-16(25-14(13)2)12-20-4-3-15(11-20)10-19-17(22)18(23)21-5-7-24-8-6-21/h9,15H,3-8,10-12H2,1-2H3,(H,19,22)
• InChIKey: SGXYLXWTSQQVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC传统名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide
• 别名: N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)-2-morpholin-4-yl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.95466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8516545
• LogD (pH = 7.4): -1.1395122
• Log P: 0.15698837
• 摩尔折射率: 94.6113 cm^3
• 极化性: 36.0466 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5