2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 752229
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(CC2OCCOC2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)CC1OCCOC1
• InChI: InChI=1S/C18H26N2O3/c1-19(2)18(10-14-6-4-5-7-15(14)11-18)17(21)20(3)12-16-13-22-8-9-23-16/h4-7,16H,8-13H2,1-3H3
• InChIKey: JBRKGDCTEHCIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)-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): -0.8452254
• LogD (pH = 7.4): 0.88835716
• Log P: 1.4437904
• 摩尔折射率: 89.8637 cm^3
• 极化性: 35.085365 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4