7-acetamido-N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 819395
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(CCC1OCCCC1)C)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C25H31N5O3/c1-18(31)28-23-16-19(25(32)29(2)12-10-21-8-4-6-14-33-21)15-22-24(23)30(17-27-22)13-9-20-7-3-5-11-26-20/h3,5,7,11,15-17,21H,4,6,8-10,12-14H2,1-2H3,(H,28,31)
• InChIKey: HRQHOHSAESIKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-methyl-1-[2-(2-pyridinyl)ethyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4424088
• LogD (pH = 7.4): 1.7619306
• Log P: 1.7672856
• 摩尔折射率: 127.954 cm^3
• 极化性: 49.277897 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8