3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}propanamide

• ChemBase编号: 504982
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)CCC1(NC(=O)CC1)Cc1occc1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(C(c1nnnn1c1ccccc1C)c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C28H30N6O3/c1-20-9-6-7-13-23(20)34-27(30-31-32-34)26(21-10-4-3-5-11-21)33(2)25(36)15-17-28(16-14-24(35)29-28)19-22-12-8-18-37-22/h3-13,18,26H,14-17,19H2,1-2H3,(H,29,35)
• InChIKey: QRWGYXKUUHBNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-{[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl}propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[[1-(2-methylphenyl)-1H-tetrazol-5-yl](phenyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.64386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1775873
• LogD (pH = 7.4): 3.1775873
• Log P: 3.1775875
• 摩尔折射率: 141.1148 cm^3
• 极化性: 53.57574 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.88
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 9