N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 223033
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N1CCCCCC1)O
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H33N5O3/c1-29-16-19(26(34)31-13-7-3-4-8-14-31)23(32)22(29)24-28-20-15-18(11-12-21(20)30(24)2)27-25(33)17-9-5-6-10-17/h11-12,15-17,32H,3-10,13-14H2,1-2H3,(H,27,33)
• InChIKey: KVVALINUEJBUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methylpyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}cyclopentanecarboxamide

登记号

• PubChem SID: 164278943
• PubChem CID: 45490647

理论计算性质

• Acid pKa: 7.4277396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5357924
• LogD (pH = 7.4): 4.2979636
• Log P: 4.5775175
• 摩尔折射率: 143.5597 cm^3
• 极化性: 51.412445 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds