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

• ChemBase编号: 541659
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)N(CCCN2CCOCC2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)CCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-21(2)20(15-17-7-4-5-8-18(17)16-20)19(24)22(3)9-6-10-23-11-13-25-14-12-23/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: UMDHBYFETLXTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.283846
• LogD (pH = 7.4): 0.8100662
• Log P: 1.5096031
• 摩尔折射率: 102.0345 cm^3
• 极化性: 39.605476 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: 0.05
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5