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

• ChemBase编号: 651177
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC1N(c2cc(C(=O)N(C)C)ccc2OC1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N5O3/c1-12-16(13(2)23-22-12)10-21-19(26)9-15-11-28-18-7-6-14(20(27)24(3)4)8-17(18)25(15)5/h6-8,15H,9-11H2,1-5H3,(H,21,26)(H,22,23)
• InChIKey: ALYFELHFIZNJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(3,5-dimethyl-1H-pyrazol-4-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: 14.694724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5983419
• LogD (pH = 7.4): 0.6011353
• Log P: 0.6011711
• 摩尔折射率: 109.0669 cm^3
• 极化性: 40.145107 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.0
• LOG S: -3.32
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5