5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 573024
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-24-15-7-17-16(25-3-2-4-26-17)5-11(15)8-21-9-13-12(19-10-20-13)6-14(21)18(22)23/h5,7,10,14H,2-4,6,8-9H2,1H3,(H,19,20)(H,22,23)
• InChIKey: QLGDIZRCTJXCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.73000455
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4507421
• LogD (pH = 7.4): -1.8745784
• Log P: -1.3224536
• 摩尔折射率: 92.8933 cm^3
• 极化性: 35.98166 Å^3
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.57
• LOG S: -4.38
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 4