2-methyl-N-(4-{methyl[3-(oxolan-2-yl)propyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 781608
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(CCCC3OCCC3)C)cc2)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)CCCC1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-15-19(11-14-26-15)20(24)22-17-9-7-16(8-10-17)21(25)23(2)12-3-5-18-6-4-13-27-18/h7-11,14,18H,3-6,12-13H2,1-2H3,(H,22,24)
• InChIKey: PZLIPZIXGHOYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{methyl[3-(oxolan-2-yl)propyl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(4-{methyl[3-(oxolan-2-yl)propyl]carbamoyl}phenyl)furan-3-carboxamide
• 别名: 2-methyl-N-[4-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}carbonyl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.215127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.698841
• LogD (pH = 7.4): 2.698835
• Log P: 2.6988413
• 摩尔折射率: 105.8911 cm^3
• 极化性: 39.11704 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7