2-[(3-methoxyphenyl)methyl]-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]morpholine

• ChemBase编号: 348390
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1nn(c(n1)C)CCCN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C17H25N5O2/c1-14-18-19-20-22(14)8-4-7-21-9-10-24-17(13-21)12-15-5-3-6-16(11-15)23-2/h3,5-6,11,17H,4,7-10,12-13H2,1-2H3
• InChIKey: SWPHCBFKRCGYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]morpholine
• 别名: 2-(3-methoxybenzyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5157286
• LogD (pH = 7.4): 1.0114306
• Log P: 1.2511103
• 摩尔折射率: 105.4353 cm^3
• 极化性: 35.343075 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.6
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7