5-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase编号: 726668
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C(c3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-24-22-19(21-23-24)14-8-10-15(11-9-14)20(26)25-12-4-7-18(25)16-5-3-6-17(13-16)27-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3
• InChIKey: NNAPEFZQNIMTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• 别名: 5-(4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.40259
• LogD (pH = 7.4): 3.40259
• Log P: 3.40259
• 摩尔折射率: 125.795 cm^3
• 极化性: 39.000183 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4