N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide

• ChemBase编号: 794062
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CC(=O)Nc1ccc(cc1)C)CC1CCCO1)C
• InChI: InChI=1S/C19H29N3O3/c1-15-6-8-16(9-7-15)20-18(23)13-19(24)22(11-10-21(2)3)14-17-5-4-12-25-17/h6-9,17H,4-5,10-14H2,1-3H3,(H,20,23)
• InChIKey: MPDJZURVSNCPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
• 别名: N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(tetrahydrofuran-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.155378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1603744
• LogD (pH = 7.4): 0.59494835
• Log P: 1.694249
• 摩尔折射率: 100.1957 cm^3
• 极化性: 38.089245 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8