N-[2-(furan-2-ylmethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 676232
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2c(OCc3occc3)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-13-20-18(23-22-13)16-8-4-10-24(16)19(25)21-15-7-2-3-9-17(15)27-12-14-6-5-11-26-14/h2-3,5-7,9,11,16H,4,8,10,12H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: QWBVRJOZZOQWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethoxy)phenyl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-(2-furylmethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.333414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7070596
• LogD (pH = 7.4): 2.6612618
• Log P: 2.7077286
• 摩尔折射率: 101.5696 cm^3
• 极化性: 37.43661 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5