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

• ChemBase编号: 859186
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1nc([nH]n1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N6O3/c1-11-20-16(22-21-11)9-19-17(25)8-13-10-27-15-6-5-12(18(26)23(2)3)7-14(15)24(13)4/h5-7,13H,8-10H2,1-4H3,(H,19,25)(H,20,21,22)
• InChIKey: BWRASSBKUKPOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3423223
• LogD (pH = 7.4): 0.33333158
• Log P: 0.34278116
• 摩尔折射率: 102.4512 cm^3
• 极化性: 37.540073 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: -1.36
• LOG S: -2.06
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5