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

• ChemBase编号: 861461
• 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)N1CC(CC1)COC)c2)N1CCOCC1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-21-17-4-3-15(18(24)23-6-5-14(12-23)13-25-2)11-16(17)20-19(21)22-7-9-26-10-8-22/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: BFOWTBRGUJYNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-{[3-(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): 1.2213234
• LogD (pH = 7.4): 1.3714111
• Log P: 1.3737408
• 摩尔折射率: 100.3071 cm^3
• 极化性: 38.71869 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: -0.27
• LOG S: -2.89
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4