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

• ChemBase编号: 765981
• 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)NCc1nccc(c1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1nccc(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-7-8-22-16(9-14)12-23-20(26)11-17-13-28-19-6-5-15(21(27)24(2)3)10-18(19)25(17)4/h5-10,17H,11-13H2,1-4H3,(H,23,26)
• InChIKey: FNPNMDOBGQSSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2495686
• LogD (pH = 7.4): 1.3419502
• Log P: 1.3432764
• 摩尔折射率: 108.0004 cm^3
• 极化性: 40.656197 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.96
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5