N-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-ethyl-1-methyl-1H-1,3-benzodiazol-7-yl}-2-methoxybenzamide

• ChemBase编号: 541897
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: n1c(n(c2c1cc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C25H30N4O4/c1-6-22-26-19-11-17(25(31)29-13-15(2)33-16(3)14-29)12-20(23(19)28(22)4)27-24(30)18-9-7-8-10-21(18)32-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,27,30)/t15-,16+
• InChIKey: WOVHTJDDSBQWRC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-ethyl-1-methyl-1H-1,3-benzodiazol-7-yl}-2-methoxybenzamide
• IUPAC传统名: N-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-ethyl-3-methyl-1,3-benzodiazol-4-yl}-2-methoxybenzamide
• 别名: N-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-2-ethyl-1-methyl-1H-benzimidazol-7-yl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.421808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9467592
• LogD (pH = 7.4): 3.15023
• Log P: 3.1536362
• 摩尔折射率: 127.7134 cm^3
• 极化性: 48.98663 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.85
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3