5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 663666
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H](COC)CCC1)c2)N1CCOCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-21-17-6-5-14(18(24)23-7-3-4-15(23)13-25-2)12-16(17)20-19(21)22-8-10-26-11-9-22/h5-6,12,15H,3-4,7-11,13H2,1-2H3/t15-/m0/s1
• InChIKey: WBLKQZKCZVHZCW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6222478
• LogD (pH = 7.4): 1.7712456
• Log P: 1.7735549
• 摩尔折射率: 99.9681 cm^3
• 极化性: 38.718662 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4