(1S,2R)-N1-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 490227
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H28N4O2/c1-3-12-22-20(26)15-8-4-5-9-16(15)21(27)23-13-11-18-24-17-10-6-7-14(2)19(17)25-18/h3,6-7,10,15-16H,1,4-5,8-9,11-13H2,2H3,(H,22,26)(H,23,27)(H,24,25)/t15-,16+/m1/s1
• InChIKey: JVMYMCQMPRDALJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.187992
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9771868
• LogD (pH = 7.4): 2.4975724
• Log P: 2.5119495
• 摩尔折射率: 105.277 cm^3
• 极化性: 41.79607 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.04
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7