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

• ChemBase编号: 359396
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1COCC1
• InChI: InChI=1S/C24H29N3O5/c1-30-21-4-2-18(3-5-21)12-26-13-22(32-16-19-6-9-25-10-7-19)14-27(15-23(26)28)24(29)20-8-11-31-17-20/h2-7,9-10,20,22H,8,11-17H2,1H3
• InChIKey: RWUOJHUXPIBDRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.400919
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4782428
• LogD (pH = 7.4): 0.5811394
• Log P: 0.5826704
• 摩尔折射率: 118.2314 cm^3
• 极化性: 46.004566 Å^3
• 极化表面积: 81.2 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: 2.45
• LOG S: -1.08
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6