1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(propan-2-yl)oxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 450735
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: N1(C(=O)C2CC(OCC2)C(C)C)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)C1CCOC(C1)C(C)C
• InChI: InChI=1S/C25H34N4O4S/c1-17(2)23-10-19(7-9-32-23)25(31)29-13-22(33-15-20-6-4-5-8-26-20)12-28(24(30)14-29)11-21-16-34-18(3)27-21/h4-6,8,16-17,19,22-23H,7,9-15H2,1-3H3
• InChIKey: RVDNPMHQHZWPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(propan-2-yl)oxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-isopropyloxane-4-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-isopropyltetrahydro-2H-pyran-4-yl)carbonyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.384829
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.268753
• LogD (pH = 7.4): 1.2777585
• Log P: 1.2778744
• 摩尔折射率: 128.5423 cm^3
• 极化性: 50.41238 Å^3
• 极化表面积: 84.86 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: 2.02
• LOG S: -3.18
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6