N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 618943
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(C(=O)N(Cc2cc3c(non3)cc2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N4O2/c1-23(2)20(11-15-6-4-5-7-16(15)12-20)19(25)24(3)13-14-8-9-17-18(10-14)22-26-21-17/h4-10H,11-13H2,1-3H3
• InChIKey: PKKQNNLERULZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-1,3-dihydroindene-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43537307
• LogD (pH = 7.4): 2.1688657
• Log P: 2.7239952
• 摩尔折射率: 100.7649 cm^3
• 极化性: 39.29969 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3