N-[1-(6-methoxynaphthalen-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 506572
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: c1(n(nnn1)CCC(=O)NC(c1cc2c(cc(cc2)OC)cc1)C)CN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)CCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C22H28N6O3/c1-16(17-3-4-19-14-20(30-2)6-5-18(19)13-17)23-22(29)7-8-28-21(24-25-26-28)15-27-9-11-31-12-10-27/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,23,29)
• InChIKey: SWOYXAMQLCEIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[1-(6-methoxy-2-naphthyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.211254
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2017149
• LogD (pH = 7.4): 1.2526678
• Log P: 1.2533576
• 摩尔折射率: 129.9265 cm^3
• 极化性: 46.11234 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.71
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7