dimethyl({[4-(1H-1,2,4-triazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase编号: 484987
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(C(=O)N2CC(CN(C)C)COCC2)ncn[nH]1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C11H19N5O2/c1-15(2)5-9-6-16(3-4-18-7-9)11(17)10-12-8-13-14-10/h8-9H,3-7H2,1-2H3,(H,12,13,14)
• InChIKey: KFAOXMJTVKAUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(1H-1,2,4-triazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-(2H-1,2,4-triazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-[4-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4-oxazepan-6-yl]methanamine

理论计算性质

JChem

• Acid pKa: 6.1627645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5477378
• LogD (pH = 7.4): -2.8704789
• Log P: -2.8300338
• 摩尔折射率: 68.9195 cm^3
• 极化性: 25.38998 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.86
• LOG S: -0.77
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3