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

• ChemBase编号: 583927
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H19N5O2/c1-23-21-18(20-22-23)13-6-8-14(9-7-13)19(25)24-11-10-17(24)15-4-3-5-16(12-15)26-2/h3-9,12,17H,10-11H2,1-2H3
• InChIKey: OBEAIRQVKIEGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• 别名: 5-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]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): 2.9270463
• LogD (pH = 7.4): 2.9270465
• Log P: 2.9270465
• 摩尔折射率: 121.1504 cm^3
• 极化性: 37.16055 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: 1.5
• LOG S: -3.03
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4