methyl 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]hexanoate

• ChemBase编号: 571012
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1(ncc(cc1=O)N1CCN(CCC1)C)C(C(=O)OC)CCCC
• Canonical SMILES: CCCCC(n1ncc(cc1=O)N1CCCN(CC1)C)C(=O)OC
• InChI: InChI=1S/C17H28N4O3/c1-4-5-7-15(17(23)24-3)21-16(22)12-14(13-18-21)20-9-6-8-19(2)10-11-20/h12-13,15H,4-11H2,1-3H3
• InChIKey: BVSWYRVZFHQUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]hexanoate
• IUPAC传统名: methyl 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]hexanoate
• 别名: methyl 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1(6H)-pyridazinyl]hexanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0160782
• LogD (pH = 7.4): -0.36654907
• Log P: 1.1137071
• 摩尔折射率: 94.5409 cm^3
• 极化性: 35.72795 Å^3
• 极化表面积: 65.45 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: 0.66
• LOG S: -2.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7