4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 564418
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)Cc1cc2c(OCC2)cc1)Cc1nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1Cc1csc(n1)C)OCc1ccncc1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H28N4O3S/c1-18-27-22(17-33-18)12-29-14-23(32-16-19-4-7-26-8-5-19)13-28(15-25(29)30)11-20-2-3-24-21(10-20)6-9-31-24/h2-5,7-8,10,17,23H,6,9,11-16H2,1H3
• InChIKey: NRVUKFPXLATUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.75362504
• LogD (pH = 7.4): 1.8036945
• Log P: 1.8511225
• 摩尔折射率: 127.0136 cm^3
• 极化性: 49.137016 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.59
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7