2-cyclobutyl-1-methyl-N-[3-(morpholin-4-yl)propyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 349241
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCCCN1CCOCC1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCCCN1CCOCC1
• InChI: InChI=1S/C25H35N5O4/c1-29-22-19(27-23(29)17-5-2-6-17)15-18(16-20(22)28-25(32)21-7-3-12-34-21)24(31)26-8-4-9-30-10-13-33-14-11-30/h15-17,21H,2-14H2,1H3,(H,26,31)(H,28,32)
• InChIKey: ZGVBUNZYDHXFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-N-[3-(morpholin-4-yl)propyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-N-[3-(morpholin-4-yl)propyl]-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-[3-(4-morpholinyl)propyl]-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17298429
• LogD (pH = 7.4): 1.3104829
• Log P: 1.4463724
• 摩尔折射率: 130.8429 cm^3
• 极化性: 50.55956 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.5
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8