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

• ChemBase编号: 857848
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1nccnc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1cnccn1
• InChI: InChI=1S/C20H25N5O3/c1-24(2)20(27)14-4-5-18-17(10-14)25(3)16(13-28-18)11-19(26)23-7-6-15-12-21-8-9-22-15/h4-5,8-10,12,16H,6-7,11,13H2,1-3H3,(H,23,26)
• InChIKey: DGKYGTXCYWFTNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15081067
• LogD (pH = 7.4): -0.15080474
• Log P: -0.15080465
• 摩尔折射率: 105.5017 cm^3
• 极化性: 39.86024 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.34
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6