methyl 2-(3-oxo-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase编号: 855066
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1n(ccn1)C(C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H21N3O4/c1-12(2)20-9-8-19-16(20)11-21-13-6-4-5-7-14(13)25-15(18(21)23)10-17(22)24-3/h4-9,12,15H,10-11H2,1-3H3
• InChIKey: BGRWFYGIBIIYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxo-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC传统名: methyl 2-{4-[(1-isopropylimidazol-2-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85298604
• LogD (pH = 7.4): 1.352378
• Log P: 1.3677549
• 摩尔折射率: 90.1979 cm^3
• 极化性: 35.175262 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6