1-methyl-1-[2-(pyridin-2-yl)ethyl]-3-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 732802
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(c(c(c(c1C)NC(=O)N(CCc1ncccc1)C)C)C)OCC(=O)N2
• Canonical SMILES: O=C1COc2c(N1)c(C)c(c(c2C)C)NC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-12-13(2)19-18(22-16(25)11-27-19)14(3)17(12)23-20(26)24(4)10-8-15-7-5-6-9-21-15/h5-7,9H,8,10-11H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: KUEQPLXQZBJLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[2-(pyridin-2-yl)ethyl]-3-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-methyl-1-[2-(pyridin-2-yl)ethyl]-3-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-N'-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.758964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4277089
• LogD (pH = 7.4): 2.471078
• Log P: 2.4716804
• 摩尔折射率: 105.9147 cm^3
• 极化性: 38.85805 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.81
• LOG S: -2.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4