N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 599377
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N(Cc1cnccc1)CCCn1cncc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2)13-18(6-12-26-20)19(25)24(15-17-5-3-7-21-14-17)10-4-9-23-11-8-22-16-23/h3,5,7-8,11,14,16,18H,4,6,9-10,12-13,15H2,1-2H3
• InChIKey: DLUJKFPZTYDXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)tetrahydro-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): 0.40379632
• LogD (pH = 7.4): 0.9392338
• Log P: 1.0089086
• 摩尔折射率: 101.3286 cm^3
• 极化性: 39.10592 Å^3
• 极化表面积: 60.25 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: 0.83
• LOG S: -1.21
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7