2-(dimethylamino)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 699975
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(C(=O)N(CCN2CCOCC2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)CCN1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c1-20(2)19(14-16-6-4-5-7-17(16)15-19)18(23)21(3)8-9-22-10-12-24-13-11-22/h4-7H,8-15H2,1-3H3
• InChIKey: WVDAYZPFNROKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-methyl-N-[2-(4-morpholinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5869497
• LogD (pH = 7.4): 0.8697431
• Log P: 1.4496434
• 摩尔折射率: 97.1691 cm^3
• 极化性: 37.762302 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: 0.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4