2-(6-methoxynaphthalen-2-yl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)morpholine

• ChemBase编号: 564202
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-28-20-10-9-16-13-18(8-7-17(16)14-20)21-15-26(11-12-29-21)22-23-24-25-27(22)19-5-3-2-4-6-19/h2-10,13-14,21H,11-12,15H2,1H3
• InChIKey: IMENJIJKAYIUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-(1-phenyl-1H-tetrazol-5-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.200509
• LogD (pH = 7.4): 4.200509
• Log P: 4.200509
• 摩尔折射率: 113.1655 cm^3
• 极化性: 43.73777 Å^3
• 极化表面积: 65.3 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: 3.61
• LOG S: -5.11
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4