methyl 2-{4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 735129
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H23N3O4/c1-26-19(24)10-18-20(25)22(16-8-4-5-9-17(16)27-18)12-15-11-21-13-23(15)14-6-2-3-7-14/h4-5,8-9,11,13-14,18H,2-3,6-7,10,12H2,1H3
• InChIKey: YUAXMKLQJGUZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(3-cyclopentylimidazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(1-cyclopentyl-1H-imidazol-5-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): 1.3275474
• LogD (pH = 7.4): 1.7655892
• Log P: 1.7959086
• 摩尔折射率: 97.9942 cm^3
• 极化性: 38.124393 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: 2.3
• LOG S: -3.86
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6