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

• ChemBase编号: 454678
• 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)NCc1n[nH]c(c1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H25N5O3/c1-12-7-14(22-21-12)10-20-18(25)9-15-11-27-17-6-5-13(19(26)23(2)3)8-16(17)24(15)4/h5-8,15H,9-11H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: SFXVIZZRTMUQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.688645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5511061
• LogD (pH = 7.4): 0.5512705
• Log P: 0.5512728
• 摩尔折射率: 103.9532 cm^3
• 极化性: 38.38925 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: -0.46
• LOG S: -2.83
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5