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

• ChemBase编号: 505351
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(Cc1nc(c[nH]1)C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-13-10-21-18(22-13)11-24(4)19(26)9-15-12-28-17-7-6-14(20(27)23(2)3)8-16(17)25(15)5/h6-8,10,15H,9,11-12H2,1-5H3,(H,21,22)
• InChIKey: JHOKAGKMAWTFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3526889
• LogD (pH = 7.4): 0.25658238
• Log P: 0.27579823
• 摩尔折射率: 107.4083 cm^3
• 极化性: 40.233368 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: -0.49
• LOG S: -2.9
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5