4-(oxolane-2-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 708049
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCO1)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c28-23-17-27(24(29)22-7-4-14-30-22)16-21(31-18-20-8-11-25-12-9-20)15-26(23)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,21-22H,4,7,10,13-18H2
• InChIKey: WXUWPZIZCOMVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxolane-2-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(oxolane-2-carbonyl)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.296467
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.235863
• LogD (pH = 7.4): 1.3387595
• Log P: 1.3402904
• 摩尔折射率: 116.2672 cm^3
• 极化性: 45.3124 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: 3.6
• LOG S: -1.32
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7