4-(methoxymethyl)-5-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 423707
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1c(c(on1)C)COC)C
• Canonical SMILES: COCc1c(C)onc1C(=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H25N3O3/c1-13-16(17-8-4-6-15-7-5-11-24(13)20(15)17)9-10-22-21(25)19-18(12-26-3)14(2)27-23-19/h4,6,8H,5,7,9-12H2,1-3H3,(H,22,25)
• InChIKey: YUNSJIGQWOWIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-5-methyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.290743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8928869
• LogD (pH = 7.4): 2.8928819
• Log P: 2.8928869
• 摩尔折射率: 106.231 cm^3
• 极化性: 40.161472 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6