1-[(4-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 845513
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C24H26N4O4S/c1-17-26-22(16-33-17)24(30)28-13-21(32-15-19-4-3-9-25-10-19)12-27(23(29)14-28)11-18-5-7-20(31-2)8-6-18/h3-10,16,21H,11-15H2,1-2H3
• InChIKey: JYRVYAXHNUFNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386522
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4120576
• LogD (pH = 7.4): 1.4713827
• Log P: 1.472208
• 摩尔折射率: 124.1833 cm^3
• 极化性: 47.622616 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: 2.63
• LOG S: -3.19
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6