4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 689070
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCc1ccncc1)Cc1nc(sc1)C
• Canonical SMILES: COc1cc(CN2CC(OCc3ccncc3)CN(C(=O)C2)Cc2csc(n2)C)cc2c1OCO2
• InChI: InChI=1S/C25H28N4O5S/c1-17-27-20(15-35-17)10-29-12-21(32-14-18-3-5-26-6-4-18)11-28(13-24(29)30)9-19-7-22(31-2)25-23(8-19)33-16-34-25/h3-8,15,21H,9-14,16H2,1-2H3
• InChIKey: SIZRDAGHJCBHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.80707204
• LogD (pH = 7.4): 1.4203674
• Log P: 1.4344674
• 摩尔折射率: 129.4709 cm^3
• 极化性: 50.613148 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.8
• LOG S: -0.93
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 7