1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 332220
• 分子式: C25H28N4O3S2
• 平均质量: 496.64482
• 单一同位素质量: 496.16028278
• SMILES: c1(C(=O)N2CC(=O)N(Cc3nc(sc3)C)CC(C2)OCc2ccncc2)scc2c1CCCC2
• Canonical SMILES: O=C1CN(CC(CN1Cc1csc(n1)C)OCc1ccncc1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C25H28N4O3S2/c1-17-27-20(16-33-17)10-28-11-21(32-14-18-6-8-26-9-7-18)12-29(13-23(28)30)25(31)24-22-5-3-2-4-19(22)15-34-24/h6-9,15-16,21H,2-5,10-14H2,1H3
• InChIKey: MIBVVXWCTFBMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-2-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.371407
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.585227
• LogD (pH = 7.4): 2.689093
• Log P: 2.6906364
• 摩尔折射率: 131.942 cm^3
• 极化性: 50.24733 Å^3
• 极化表面积: 75.63 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: 3.68
• LOG S: -4.45
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6