N-butyl-2-{N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}acetamide

• ChemBase编号: 776368
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CC(=O)NCCCC)C)c2)N1CCOCC1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C20H29N5O3/c1-4-5-8-21-18(26)14-23(2)19(27)15-6-7-17-16(13-15)22-20(24(17)3)25-9-11-28-12-10-25/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,21,26)
• InChIKey: RDYPOKVIDHOIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}acetamide
• IUPAC传统名: N-butyl-2-{N-methyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazol-5-yl]formamido}acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,1-dimethyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.170102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4221891
• LogD (pH = 7.4): 1.5712707
• Log P: 1.5735817
• 摩尔折射率: 108.3905 cm^3
• 极化性: 41.807877 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7