4-(3-phenylpropyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 565433
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1nc([nH]n1)CNC(=O)C1CN(CCCc2ccccc2)CCO1
• Canonical SMILES: O=C(C1OCCN(C1)CCCc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C16H22N6O2/c23-16(17-11-15-18-20-21-19-15)14-12-22(9-10-24-14)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,23)(H,18,19,20,21)
• InChIKey: WJZSYUPKYJCXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenylpropyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: 4-(3-phenylpropyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)morpholine-2-carboxamide
• 别名: 4-(3-phenylpropyl)-N-(1H-tetrazol-5-ylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 3.9967375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4146419
• LogD (pH = 7.4): -1.2032167
• Log P: -1.3943045
• 摩尔折射率: 91.7802 cm^3
• 极化性: 34.213783 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 0.3
• LOG S: -3.17
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7