N-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide

• ChemBase编号: 355192
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: C(=O)(C1CNC1)NCCC1OCCN(Cc2cnc(Cl)cc2)C1
• Canonical SMILES: O=C(C1CNC1)NCCC1OCCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C16H23ClN4O2/c17-15-2-1-12(7-20-15)10-21-5-6-23-14(11-21)3-4-19-16(22)13-8-18-9-13/h1-2,7,13-14,18H,3-6,8-11H2,(H,19,22)
• InChIKey: UZDLBGFJJLHDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide
• IUPAC传统名: N-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide
• 别名: N-(2-{4-[(6-chloropyridin-3-yl)methyl]morpholin-2-yl}ethyl)azetidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.369338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5663598
• LogD (pH = 7.4): -2.0135353
• Log P: -0.029463362
• 摩尔折射率: 90.2352 cm^3
• 极化性: 35.135193 Å^3
• 极化表面积: 66.49 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: 2
• Log P: -1.06
• LOG S: -2.08
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6