2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 779925
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1nc3c(s1)CCCC3)c2)C1CCC1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(cc2c1n(C)c(n2)C1CCC1)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C26H31N5O3S/c1-31-23-18(29-24(31)15-6-4-7-15)12-16(13-19(23)30-26(33)20-9-5-11-34-20)25(32)27-14-22-28-17-8-2-3-10-21(17)35-22/h12-13,15,20H,2-11,14H2,1H3,(H,27,32)(H,30,33)
• InChIKey: VEFMMWHICBTPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.45903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3455443
• LogD (pH = 7.4): 3.4988854
• Log P: 3.5013106
• 摩尔折射率: 135.0284 cm^3
• 极化性: 51.87353 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.13
• LOG S: -7.49
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6