N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 378090
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c2cc(C(=O)NCCN3CC(OC(C3)C)C)ccc2[nH]c1
• Canonical SMILES: CC1CN(CCNC(=O)c2ccc3c(c2)nc[nH]3)CC(O1)C
• InChI: InChI=1S/C16H22N4O2/c1-11-8-20(9-12(2)22-11)6-5-17-16(21)13-3-4-14-15(7-13)19-10-18-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: KRDGQNFTHQMYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2,6-dimethyl-4-morpholinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22768007
• LogD (pH = 7.4): 0.90474015
• Log P: 0.9671145
• 摩尔折射率: 84.8748 cm^3
• 极化性: 33.699287 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4