N-cyclopropyl-N-({4-[3-(dimethylamino)propoxy]phenyl}methyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 818990
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCCCN(C)C)C1CC(OCC1)(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)CN(C(=O)C1CCOC(C1)(C)C)C1CC1)C
• InChI: InChI=1S/C23H36N2O3/c1-23(2)16-19(12-15-28-23)22(26)25(20-8-9-20)17-18-6-10-21(11-7-18)27-14-5-13-24(3)4/h6-7,10-11,19-20H,5,8-9,12-17H2,1-4H3
• InChIKey: JIDYFYVRZUUIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[3-(dimethylamino)propoxy]phenyl}methyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[3-(dimethylamino)propoxy]phenyl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-cyclopropyl-N-{4-[3-(dimethylamino)propoxy]benzyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6634081
• LogD (pH = 7.4): 0.7932193
• Log P: 2.6461918
• 摩尔折射率: 113.2385 cm^3
• 极化性: 44.277424 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8