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

• ChemBase编号: 508508
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: N1(C(=O)Cc2ncsc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cc1cscn1
• InChI: InChI=1S/C24H26N4O4S/c1-31-21-6-4-18(5-7-21)11-27-12-22(32-15-19-3-2-8-25-10-19)13-28(14-24(27)30)23(29)9-20-16-33-17-26-20/h2-8,10,16-17,22H,9,11-15H2,1H3
• InChIKey: WZTYPSNRMUPPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400892
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2689619
• LogD (pH = 7.4): 1.3284808
• Log P: 1.3293087
• 摩尔折射率: 123.794 cm^3
• 极化性: 47.896873 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.38
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7