N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 378519
• 分子式: C19H32N8O2
• 平均质量: 404.50978
• 单一同位素质量: 404.2648223
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cn1cncc1)C(C)(C)C)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H32N8O2/c1-19(2,3)16(13-26-8-6-20-15-26)21-18(28)5-4-7-27-17(22-23-24-27)14-25-9-11-29-12-10-25/h6,8,15-16H,4-5,7,9-14H2,1-3H3,(H,21,28)
• InChIKey: YMWJSQVBVHHBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.247825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4215425
• LogD (pH = 7.4): 0.090445
• Log P: 0.15816319
• 摩尔折射率: 122.4897 cm^3
• 极化性: 42.16801 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.67
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10