N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 736431
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c2c([nH]c1CCCNC(=O)CCN1OCCCC1)ccc(c2C)C
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-7-8-16-19(15(14)2)22-17(21-16)6-5-10-20-18(24)9-12-23-11-3-4-13-25-23/h7-8H,3-6,9-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: LNKYLPOOXNBBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.609871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.31244
• LogD (pH = 7.4): 1.9548473
• Log P: 1.977176
• 摩尔折射率: 98.3711 cm^3
• 极化性: 39.285706 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7