1-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 723668
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H21N3O4/c20-10-12-9-18(7-8-23-11-12)15(21)5-6-19-14-4-2-1-3-13(14)17-16(19)22/h1-4,12,20H,5-11H2,(H,17,22)
• InChIKey: ZRIAFQPFVUFKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.911826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30900243
• LogD (pH = 7.4): -0.3090036
• Log P: -0.3090023
• 摩尔折射率: 85.4345 cm^3
• 极化性: 32.18762 Å^3
• 极化表面积: 82.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.71
• 极化表面积: 87.56 Å^2