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

• ChemBase编号: 752500
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2cc(n3nnnc3C)ccc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-20-21-22-24(13)16-7-3-6-15(11-16)19(25)23-10-9-18(23)14-5-4-8-17(12-14)26-2/h3-8,11-12,18H,9-10H2,1-2H3
• InChIKey: QBDYZEPWBTVLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9467307
• LogD (pH = 7.4): 1.946731
• Log P: 1.946731
• 摩尔折射率: 99.9478 cm^3
• 极化性: 37.159985 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: 1.07
• LOG S: -2.66
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4