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

• ChemBase编号: 80868
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: N1(CCCNC(=O)C2C(c3c(cccc3)C2)C(Cl)Cl)CCOCC1
• Canonical SMILES: O=C(C1Cc2c(C1C(Cl)Cl)cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c19-17(20)16-14-5-2-1-4-13(14)12-15(16)18(23)21-6-3-7-22-8-10-24-11-9-22/h1-2,4-5,15-17H,3,6-12H2,(H,21,23)
• InChIKey: HCDPYHLDBBGAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dichloromethyl)-N-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 1-(dichloromethyl)-N-[3-(morpholin-4-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N2-(3-morpholinopropyl)-1-(dichloromethyl)indane-2-carboxamide

登记号

• MDL号: MFCD00118633
• PubChem SID: 162067987
• PubChem CID: 2776689

理论计算性质

• Acid pKa: 13.985902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80458444
• LogD (pH = 7.4): 2.171087
• Log P: 2.3177488
• 摩尔折射率: 98.4176 cm^3
• 极化性: 38.071415 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true