N-(2,2-dimethyloxan-4-yl)-N-{2-[N-(2,2-dimethyloxan-4-yl)-1-phenylformamido]ethyl}benzamide

• ChemBase编号: 220577
• 分子式: C30H40N2O4
• 平均质量: 492.6496
• 单一同位素质量: 492.29880777
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CCN(C(=O)c1ccccc1)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N(C1CCOC(C1)(C)C)CCN(C(=O)c1ccccc1)C1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C30H40N2O4/c1-29(2)21-25(15-19-35-29)31(27(33)23-11-7-5-8-12-23)17-18-32(26-16-20-36-30(3,4)22-26)28(34)24-13-9-6-10-14-24/h5-14,25-26H,15-22H2,1-4H3
• InChIKey: FWHLAGJRGFLYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-{2-[N-(2,2-dimethyloxan-4-yl)-1-phenylformamido]ethyl}benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-{2-[N-(2,2-dimethyloxan-4-yl)-1-phenylformamido]ethyl}benzamide

登记号

• PubChem SID: 164276487
• PubChem CID: 42648619

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6876214
• LogD (pH = 7.4): 3.687627
• Log P: 3.687627
• 摩尔折射率: 142.9556 cm^3
• 极化性: 54.977894 Å^3
• 极化表面积: 59.08 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