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

• ChemBase编号: 366033
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c1(n(nnn1)CCC(=O)NCc1c2c(ccc1OC)cccc2)CN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)CCn1nnnc1CN1CCOCC1)cccc2
• InChI: InChI=1S/C21H26N6O3/c1-29-19-7-6-16-4-2-3-5-17(16)18(19)14-22-21(28)8-9-27-20(23-24-25-27)15-26-10-12-30-13-11-26/h2-7H,8-15H2,1H3,(H,22,28)
• InChIKey: WKBMUCIGMOHKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271121
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7851398
• LogD (pH = 7.4): 0.8360927
• Log P: 0.8367826
• 摩尔折射率: 125.5077 cm^3
• 极化性: 44.273533 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.07
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7