2-methyl-1-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-1,4-diazepan-5-one

• ChemBase编号: 562510
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CCC(=O)NCC2C)cc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Cc1ccc(cc1)n1nnnc1C)C
• InChI: InChI=1S/C16H20N6O2/c1-11-10-17-15(23)7-8-21(11)16(24)9-13-3-5-14(6-4-13)22-12(2)18-19-20-22/h3-6,11H,7-10H2,1-2H3,(H,17,23)
• InChIKey: KXTLFXMESJIPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.462376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21132807
• LogD (pH = 7.4): -0.21132776
• Log P: -0.21132773
• 摩尔折射率: 90.3095 cm^3
• 极化性: 33.867447 Å^3
• 极化表面积: 93.01 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: -0.64
• LOG S: -2.36
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3