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

• ChemBase编号: 606885
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CCc1cccs1
• InChI: InChI=1S/C24H31N3O4S/c28-23(6-5-22-4-2-12-32-22)27-16-21(31-18-20-3-1-9-25-13-20)15-26(24(29)17-27)14-19-7-10-30-11-8-19/h1-4,9,12-13,19,21H,5-8,10-11,14-18H2
• InChIKey: HHHQIKNKHLIYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445936
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4369531
• LogD (pH = 7.4): 1.4962753
• Log P: 1.4971006
• 摩尔折射率: 122.8202 cm^3
• 极化性: 47.67365 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.15
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8