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

• ChemBase编号: 417704
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCc1cnccc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-25(2)22(28)17-8-9-20-19(12-17)26(3)18(15-29-20)13-21(27)24-11-5-7-16-6-4-10-23-14-16/h4,6,8-10,12,14,18H,5,7,11,13,15H2,1-3H3,(H,24,27)
• InChIKey: QSPXTTJVFQSMOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3891556
• LogD (pH = 7.4): 1.4802818
• Log P: 1.481613
• 摩尔折射率: 112.8374 cm^3
• 极化性: 42.57268 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7