1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 380634
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(c1ccsc1)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C22H27N3O4S/c26-21-14-25(22(27)19-5-9-30-16-19)13-20(29-15-18-2-1-6-23-10-18)12-24(21)11-17-3-7-28-8-4-17/h1-2,5-6,9-10,16-17,20H,3-4,7-8,11-15H2
• InChIKey: HBJJHYKJMCBEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(3-thienylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433155
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87977964
• LogD (pH = 7.4): 0.9391018
• Log P: 0.93992716
• 摩尔折射率: 114.2297 cm^3
• 极化性: 43.80666 Å^3
• 极化表面积: 71.97 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: 2.01
• LOG S: -1.91
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6