N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 348623
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc2c(c1)nc([nH]2)C)NCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O3/c1-15-24-19-8-7-17(11-20(19)25-15)22(28)26-9-10-29-14-18(26)12-21(27)23-13-16-5-3-2-4-6-16/h5,7-8,11,18H,2-4,6,9-10,12-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: YDCUYZZZFJJHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-{4-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.199584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1606996
• LogD (pH = 7.4): 1.4351239
• Log P: 1.4402148
• 摩尔折射率: 111.0466 cm^3
• 极化性: 43.38223 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.65
• LOG S: -2.65
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5