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

• ChemBase编号: 706751
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(Cc1n[nH]cc1)C)C
• Canonical SMILES: CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)Cc1cc[nH]n1
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)13-5-6-17-16(9-13)24(4)15(12-27-17)10-18(25)23(3)11-14-7-8-20-21-14/h5-9,15H,10-12H2,1-4H3,(H,20,21)
• InChIKey: GEGMNIGWMQVLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5753275
• LogD (pH = 7.4): 0.5753867
• Log P: 0.57538754
• 摩尔折射率: 103.7002 cm^3
• 极化性: 38.46584 Å^3
• 极化表面积: 81.77 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: -0.63
• LOG S: -2.68
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5