3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 315235
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c2n(ccn2)CCN2C(=O)OCCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CCN1CCCOC1=O
• InChI: InChI=1S/C19H23N3O3/c1-24-17-13-15-5-2-4-14(15)12-16(17)18-20-6-8-21(18)9-10-22-7-3-11-25-19(22)23/h6,8,12-13H,2-5,7,9-11H2,1H3
• InChIKey: ZYFMASUQUWQDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• 别名: 3-{2-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2592027
• LogD (pH = 7.4): 2.694884
• Log P: 2.7065012
• 摩尔折射率: 105.1658 cm^3
• 极化性: 36.789986 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5