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

• ChemBase编号: 457080
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1c2c(c(cc1)OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)CCn1nnnc1C)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)24(20(26)11-12-25-15(3)21-22-23-25)13-16-9-10-19(27-4)18-8-6-5-7-17(16)18/h5-10,14H,11-13H2,1-4H3
• InChIKey: RFJNTQNOIJSWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.160843
• LogD (pH = 7.4): 2.1608436
• Log P: 2.1608436
• 摩尔折射率: 117.0683 cm^3
• 极化性: 40.86378 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7