1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 822340
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-4-3-5-18(14-16)22-24-20(17(2)28-22)15-25-10-6-19(7-11-25)26-12-8-21(27)23-9-13-26/h3-5,14,19H,6-13,15H2,1-2H3,(H,23,27)
• InChIKey: FTSBIQZUOXICLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.274126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3414054
• LogD (pH = 7.4): -0.3149054
• Log P: 1.6627696
• 摩尔折射率: 121.0654 cm^3
• 极化性: 43.171726 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.87
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4