1-[(6-chloropyridin-3-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 358832
• 分子式: C12H16ClN3O
• 平均质量: 253.72794
• 单一同位素质量: 253.09818983
• SMILES: N1(Cc2cnc(Cl)cc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C12H16ClN3O/c1-9-6-15-12(17)4-5-16(9)8-10-2-3-11(13)14-7-10/h2-3,7,9H,4-6,8H2,1H3,(H,15,17)
• InChIKey: VRRBQNMHPLJLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(6-chloropyridin-3-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.364616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6946931
• LogD (pH = 7.4): 0.7259362
• Log P: 0.8979716
• 摩尔折射率: 68.2626 cm^3
• 极化性: 26.26697 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2