1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 497027
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: N1(C(=O)Cc2cscc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)Cc1ccsc1
• InChI: InChI=1S/C23H29N3O4S/c27-22(10-19-5-9-31-17-19)26-14-21(30-16-20-2-1-6-24-11-20)13-25(23(28)15-26)12-18-3-7-29-8-4-18/h1-2,5-6,9,11,17-18,21H,3-4,7-8,10,12-16H2
• InChIKey: HWKDITRFCRWQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(3-thienylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85994506
• LogD (pH = 7.4): 0.9192672
• Log P: 0.9200926
• 摩尔折射率: 118.2811 cm^3
• 极化性: 45.836548 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.36
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7