2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 364780
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(20-17-10-9-15-7-3-4-8-16(15)17)14-25-18(21-22-23-25)13-24-11-5-1-2-6-12-24/h3-4,7-8,17H,1-2,5-6,9-14H2,(H,20,26)
• InChIKey: KKRSVVQKVIFIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.742917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6122645
• LogD (pH = 7.4): 1.7485839
• Log P: 1.8256239
• 摩尔折射率: 113.1442 cm^3
• 极化性: 38.35943 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5