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

• ChemBase编号: 358987
• 分子式: C22H25N5O3S2
• 平均质量: 471.5956
• 单一同位素质量: 471.13988169
• SMILES: c1(C(=O)N2CC(=O)N(Cc3nc(sc3)C)CC(C2)OCc2ccncc2)c(nc(s1)C)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H25N5O3S2/c1-14-21(32-16(3)24-14)22(29)27-10-19(30-12-17-4-6-23-7-5-17)9-26(20(28)11-27)8-18-13-31-15(2)25-18/h4-7,13,19H,8-12H2,1-3H3
• InChIKey: ODMCCTNDROADPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-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: 18.371372
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26567096
• LogD (pH = 7.4): 0.36962354
• Log P: 0.371168
• 摩尔折射率: 121.5946 cm^3
• 极化性: 46.465313 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.28
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6