1-methyl-2-(morpholin-4-yl)-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 333081
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(C=CC1)C(C)C)c2)N1CCOCC1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)17-5-4-8-24(17)19(25)15-6-7-18-16(13-15)21-20(22(18)3)23-9-11-26-12-10-23/h4-7,13-14,17H,8-12H2,1-3H3
• InChIKey: NYFKNLPXDRMOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8647997
• LogD (pH = 7.4): 3.0124428
• Log P: 3.0147269
• 摩尔折射率: 103.4774 cm^3
• 极化性: 39.621475 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3