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

• ChemBase编号: 839409
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1c(n(c2c1cc(C(=O)NCCCOc1cnccc1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C27H29N5O4/c1-4-24-30-21-15-18(26(33)29-13-8-14-36-19-9-7-12-28-17-19)16-22(25(21)32(24)2)31-27(34)20-10-5-6-11-23(20)35-3/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: FDZOZRPFGOQGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-N-[3-(3-pyridinyloxy)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.517253
• LogD (pH = 7.4): 2.7971058
• Log P: 2.8016474
• 摩尔折射率: 138.1653 cm^3
• 极化性: 52.87188 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.49
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 8