N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 609535
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1cc(c(cc1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCCn1cncn1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H28N4O4/c1-15(12-25-2)23(19(24)6-5-9-22-14-20-13-21-22)11-16-7-8-17(26-3)18(10-16)27-4/h7-8,10,13-15H,5-6,9,11-12H2,1-4H3
• InChIKey: OBORUEAKJMCRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1371379
• LogD (pH = 7.4): 1.13738
• Log P: 1.1373831
• 摩尔折射率: 114.2914 cm^3
• 极化性: 39.38914 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 11