N-(2,3-dihydro-1H-inden-2-yl)-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 339016
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1nc2c(n1C)ccc(C(=O)N(C1Cc3c(C1)cccc3)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nnn2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O/c1-21(15-9-12-5-3-4-6-13(12)10-15)18(23)14-7-8-17-16(11-14)19-20-22(17)2/h3-8,11,15H,9-10H2,1-2H3
• InChIKey: GVPBGJLDELWKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N,1-dimethyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8357396
• LogD (pH = 7.4): 2.8357406
• Log P: 2.8357406
• 摩尔折射率: 100.4933 cm^3
• 极化性: 34.600773 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2