N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 336976
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C16H21ClN4O2/c1-20(16(22)6-8-21-7-2-3-9-23-21)11-15-18-13-5-4-12(17)10-14(13)19-15/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,19)
• InChIKey: MXHORCIUACPTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.368145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1716309
• LogD (pH = 7.4): 1.2512165
• Log P: 1.2523799
• 摩尔折射率: 88.5358 cm^3
• 极化性: 35.786182 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5