3-({[(1-ethyl-1H-imidazol-5-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 650845
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1n(cnc1)CC)C
• Canonical SMILES: CCn1cncc1CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-5-25-13-21-10-16(25)11-22-19(26)9-15-12-28-18-7-6-14(20(27)23(2)3)8-17(18)24(15)4/h6-8,10,13,15H,5,9,11-12H2,1-4H3,(H,22,26)
• InChIKey: MVHRABCEGGPYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethyl-1H-imidazol-5-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(3-ethylimidazol-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.935342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12805659
• LogD (pH = 7.4): 0.31525424
• Log P: 0.3480707
• 摩尔折射率: 108.1159 cm^3
• 极化性: 40.227573 Å^3
• 极化表面积: 79.7 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: -0.91
• LOG S: -2.54
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6