7-acetamido-N-[(4-phenyloxan-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 560615
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-21(35)33-26-18-22(17-25-27(26)34(20-32-25)14-10-24-9-5-6-13-30-24)28(36)31-19-29(11-15-37-16-12-29)23-7-3-2-4-8-23/h2-9,13,17-18,20H,10-12,14-16,19H2,1H3,(H,31,36)(H,33,35)
• InChIKey: XPYOXLCTBMZICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-[(4-phenyloxan-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-[(4-phenyloxan-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.443751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.226768
• LogD (pH = 7.4): 2.5486884
• Log P: 2.5540838
• 摩尔折射率: 143.1228 cm^3
• 极化性: 55.189564 Å^3
• 极化表面积: 98.14 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: 2
• Log P: 2.91
• LOG S: -6.29
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8