2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 462597
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C27H29N5O4/c1-32-24(18-35-2)31-23-16-20(30-25(33)14-19-8-4-3-5-9-19)15-22(26(23)32)27(34)29-12-7-13-36-21-10-6-11-28-17-21/h3-6,8-11,15-17H,7,12-14,18H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: ZJKOJLCEEUKXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-N-[3-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-N-[3-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.223731
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9859433
• LogD (pH = 7.4): 2.0637388
• Log P: 2.0648267
• 摩尔折射率: 137.58 cm^3
• 极化性: 52.986347 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.28
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10