6-(cyclopropylmethoxy)-4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 333424
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2cnccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-14-20(29-15(2)23-14)21(27)25-11-18(28-13-16-5-6-16)10-24(19(26)12-25)9-17-4-3-7-22-8-17/h3-4,7-8,16,18H,5-6,9-13H2,1-2H3
• InChIKey: HDUJSWRBTWJTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38695
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49158278
• LogD (pH = 7.4): 0.562932
• Log P: 0.56394273
• 摩尔折射率: 109.7971 cm^3
• 极化性: 42.08588 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: 2.33
• LOG S: -2.96
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6