N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 569847
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)CCc1ccncc1
• Canonical SMILES: CN(CCN(C(=O)CCc1ccncc1)CC1CCCO1)C
• InChI: InChI=1S/C17H27N3O2/c1-19(2)11-12-20(14-16-4-3-13-22-16)17(21)6-5-15-7-9-18-10-8-15/h7-10,16H,3-6,11-14H2,1-2H3
• InChIKey: UWGHOCUUPAXVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-pyridin-4-yl-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0556624
• LogD (pH = 7.4): -0.1855154
• Log P: 0.9155334
• 摩尔折射率: 87.6991 cm^3
• 极化性: 34.223686 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8