1-{1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 481435
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)CC1(O)CNCCOC1)cccc2
• InChI: InChI=1S/C18H26N4O3/c23-17-20-15-3-1-2-4-16(15)22(17)14-5-8-21(9-6-14)12-18(24)11-19-7-10-25-13-18/h1-4,14,19,24H,5-13H2,(H,20,23)
• InChIKey: ANYXBISJSCONCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.751442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3200464
• LogD (pH = 7.4): -1.9685801
• Log P: -0.072255224
• 摩尔折射率: 96.2128 cm^3
• 极化性: 36.937824 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.64
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3