N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 833851
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c1-2-20-10-8-18-15(20)11-19-16(22)7-9-21-13-5-3-4-6-14(13)24-12-17(21)23/h3-6,8,10H,2,7,9,11-12H2,1H3,(H,19,22)
• InChIKey: FYOMUTNGVFVDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.2635145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52749807
• LogD (pH = 7.4): -0.006820248
• Log P: 0.010063073
• 摩尔折射率: 87.9836 cm^3
• 极化性: 33.771603 Å^3
• 极化表面积: 76.46 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: 0.81
• LOG S: -2.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5