N-[3-(dimethylamino)propyl]-N-[(2,2-dimethyloxan-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 202534
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C(=O)(N(CC1CC(OCC1)(C)C)CCCN(C)C)c1occc1
• Canonical SMILES: CN(CCCN(C(=O)c1ccco1)CC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H30N2O3/c1-18(2)13-15(8-12-23-18)14-20(10-6-9-19(3)4)17(21)16-7-5-11-22-16/h5,7,11,15H,6,8-10,12-14H2,1-4H3
• InChIKey: FRBNYQPMSBVKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-[(2,2-dimethyloxan-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-[(2,2-dimethyloxan-4-yl)methyl]furan-2-carboxamide

登记号

• PubChem SID: 164258444
• PubChem CID: 3766478

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.794692
• LogD (pH = 7.4): -0.3632454
• Log P: 1.5290277
• 摩尔折射率: 92.5557 cm^3
• 极化性: 35.46625 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds