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

• ChemBase编号: 692115
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H19N5O2/c1-26-17-4-2-3-16(11-17)18-9-10-24(18)19(25)15-7-5-14(6-8-15)12-23-13-20-21-22-23/h2-8,11,13,18H,9-10,12H2,1H3
• InChIKey: ZNEDKWQZCUFYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8901808
• LogD (pH = 7.4): 1.890181
• Log P: 1.890181
• 摩尔折射率: 110.6614 cm^3
• 极化性: 36.494373 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5