N-cyclopentyl-N-[2-(dimethylamino)ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 489789
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C(=O)(c1oc(cc1)CN(C)C)N(CCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(o1)CN(C)C)C1CCCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-18(2)11-12-20(14-7-5-6-8-14)17(21)16-10-9-15(22-16)13-19(3)4/h9-10,14H,5-8,11-13H2,1-4H3
• InChIKey: NJAIRELEFUKRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-cyclopentyl-N-[2-(dimethylamino)ethyl]-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3395092
• LogD (pH = 7.4): 0.07746401
• Log P: 1.5662292
• 摩尔折射率: 90.1732 cm^3
• 极化性: 34.45033 Å^3
• 极化表面积: 39.93 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: 1.82
• LOG S: -3.0
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7