N-(2,3-dihydro-1H-inden-2-yl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 362461
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: n1c(n(c2c1cc(C(=O)NC1Cc3c(C1)cccc3)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H28N4O3/c1-4-25-30-22-15-19(27(33)29-20-13-17-9-5-6-10-18(17)14-20)16-23(26(22)32(25)2)31-28(34)21-11-7-8-12-24(21)35-3/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: SLJAGWDTLWXXQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.426762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2146916
• LogD (pH = 7.4): 4.4245553
• Log P: 4.4281006
• 摩尔折射率: 137.252 cm^3
• 极化性: 52.36494 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.78
• LOG S: -7.42
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4