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

• ChemBase编号: 222816
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N1CCOCC1)O
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N5O4/c1-27-14-17(24(32)29-9-11-33-12-10-29)21(30)20(27)22-26-18-13-16(7-8-19(18)28(22)2)25-23(31)15-5-3-4-6-15/h7-8,13-15,30H,3-6,9-12H2,1-2H3,(H,25,31)
• InChIKey: DTDFTNHEILPJMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278726
• PubChem CID: 45490496

理论计算性质

• Acid pKa: 7.427635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0223575
• LogD (pH = 7.4): 2.78448
• Log P: 3.0640821
• 摩尔折射率: 135.8912 cm^3
• 极化性: 48.42838 Å^3
• 极化表面积: 101.62 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