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

• ChemBase编号: 663491
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H29N3O3/c1-18-7-4-5-8-23(18)28-14-6-13-27(15-16-28)17-22-19(2)31-24(26-22)20-9-11-21(12-10-20)25(29)30-3/h4-5,7-12H,6,13-17H2,1-3H3
• InChIKey: GCYVWJRKWDURRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0409083
• LogD (pH = 7.4): 3.8014443
• Log P: 4.477435
• 摩尔折射率: 133.5197 cm^3
• 极化性: 47.115887 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.37
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5