methyl 2-{[5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazol-7-yl]formamido}acetate

• ChemBase编号: 364790
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: n1(c(nc2c1c(C(=O)NCC(=O)OC)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: COC(=O)CNC(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1
• InChI: InChI=1S/C23H30N4O5/c1-27-21-16(23(30)24-13-20(29)31-2)11-15(25-19(28)10-14-6-3-4-7-14)12-17(21)26-22(27)18-8-5-9-32-18/h11-12,14,18H,3-10,13H2,1-2H3,(H,24,30)(H,25,28)
• InChIKey: ICPBRHDQLPAXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazol-7-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[6-(2-cyclopentylacetamido)-3-methyl-2-(oxolan-2-yl)-1,3-benzodiazol-4-yl]formamido}acetate
• 别名: methyl N-{[5-[(cyclopentylacetyl)amino]-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazol-7-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.394837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8358074
• LogD (pH = 7.4): 1.8432204
• Log P: 1.8433161
• 摩尔折射率: 118.9137 cm^3
• 极化性: 46.250492 Å^3
• 极化表面积: 111.55 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: 2.53
• LOG S: -6.21
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 7