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

• ChemBase编号: 662442
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CCCCN2CCOCC2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)CCCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-22(2)21(16-18-8-4-5-9-19(18)17-21)20(25)23(3)10-6-7-11-24-12-14-26-15-13-24/h4-5,8-9H,6-7,10-17H2,1-3H3
• InChIKey: JSWDTEDMUPRIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0872614
• LogD (pH = 7.4): 1.2051466
• Log P: 2.0269659
• 摩尔折射率: 106.6791 cm^3
• 极化性: 41.448967 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -0.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6