4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 510443
• 分子式: C23H27N5O4S
• 平均质量: 469.55658
• 单一同位素质量: 469.17837537
• SMILES: c1(CC(=O)N2CC(=O)N(Cc3nc(sc3)C)CC(C2)OCc2ccncc2)c(onc1C)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C23H27N5O4S/c1-15-21(16(2)32-26-15)8-22(29)28-11-20(31-13-18-4-6-24-7-5-18)10-27(23(30)12-28)9-19-14-33-17(3)25-19/h4-7,14,20H,8-13H2,1-3H3
• InChIKey: RYHKVOVTVVKXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.384785
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10431365
• LogD (pH = 7.4): -4.007879E-4
• Log P: 0.001143168
• 摩尔折射率: 122.8045 cm^3
• 极化性: 46.708115 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.69
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 7