N,N,4-trimethyl-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 560557
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1ncccc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-24(2)21(27)15-7-8-19-18(12-15)25(3)17(14-28-19)13-20(26)23-11-9-16-6-4-5-10-22-16/h4-8,10,12,17H,9,11,13-14H2,1-3H3,(H,23,26)
• InChIKey: UMDGWKBLEFPTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-{2-oxo-2-[(2-pyridin-2-ylethyl)amino]ethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.088353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0228689
• LogD (pH = 7.4): 1.066283
• Log P: 1.0668678
• 摩尔折射率: 107.6586 cm^3
• 极化性: 40.734688 Å^3
• 极化表面积: 74.77 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: -0.13
• LOG S: -1.89
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6