3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 738153
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-13-20-8-7-18(14)22-9-4-10-23(12-11-22)19(24)6-5-17-15(2)21-25-16(17)3/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: ALBOHCBISDBOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.500878
• LogD (pH = 7.4): 0.5611296
• Log P: 1.4853977
• 摩尔折射率: 99.0637 cm^3
• 极化性: 36.65375 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4