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

• ChemBase编号: 222814
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)N1CCOCC1)O
• Canonical SMILES: CC(CC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H29N5O4/c1-14(2)11-19(29)24-15-5-6-18-17(12-15)25-22(27(18)4)20-21(30)16(13-26(20)3)23(31)28-7-9-32-10-8-28/h5-6,12-14,30H,7-11H2,1-4H3,(H,24,29)
• InChIKey: XGOQGKQUIAILTR-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}-3-methylbutanamide
• IUPAC传统名: N-{2-[3-hydroxy-1-methyl-4-(morpholine-4-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}-3-methylbutanamide

登记号

• PubChem SID: 164278724
• PubChem CID: 45490494

理论计算性质

• Acid pKa: 7.427641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7853897
• LogD (pH = 7.4): 2.5476694
• Log P: 2.8272722
• 摩尔折射率: 133.0665 cm^3
• 极化性: 47.314068 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4
• 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