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

• ChemBase编号: 594969
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1n(C2CC2)cnc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1cncn1C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-24(2)21(28)14-4-7-19-18(8-14)25(3)16(12-29-19)9-20(27)23-11-17-10-22-13-26(17)15-5-6-15/h4,7-8,10,13,15-16H,5-6,9,11-12H2,1-3H3,(H,23,27)
• InChIKey: ZKJJWZDMAWJPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-cyclopropyl-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-cyclopropylimidazol-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(1-cyclopropyl-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: 14.912276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0128631955
• LogD (pH = 7.4): 0.42610216
• Log P: 0.45682728
• 摩尔折射率: 110.5785 cm^3
• 极化性: 41.34296 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: -1.08
• LOG S: -2.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6