2-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzamide

• ChemBase编号: 718191
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: c1(C(=O)NCCNCC2(O)CNCCOC2)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C15H22ClN3O3/c16-13-4-2-1-3-12(13)14(20)19-6-5-17-9-15(21)10-18-7-8-22-11-15/h1-4,17-18,21H,5-11H2,(H,19,20)
• InChIKey: OQVIXGBZGZORFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzamide
• 别名: 2-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.123055
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.950893
• LogD (pH = 7.4): -2.292176
• Log P: -0.0022666578
• 摩尔折射率: 85.2133 cm^3
• 极化性: 33.453014 Å^3
• 极化表面积: 82.62 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: 4
• Log P: -0.48
• LOG S: -2.34
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6