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

• ChemBase编号: 780875
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-21-12-16(23-15-7-3-2-6-14(15)21)17(22)20-10-9-19-13-5-4-8-18-11-13/h2-8,11,16,19H,9-10,12H2,1H3,(H,20,22)
• InChIKey: JVBZLAZNJDEJKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.465853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63909256
• LogD (pH = 7.4): 0.91021055
• Log P: 0.9155931
• 摩尔折射率: 89.6555 cm^3
• 极化性: 33.513573 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.27
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5