N-(1,4-dioxan-2-ylmethyl)-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 332356
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: n1c(n(c2c1cc(C(=O)N(CC1OCCOC1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(CC1COCCO1)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O5/c1-5-22-26-19-12-16(25(31)28(2)14-17-15-33-10-11-34-17)13-20(23(19)29(22)3)27-24(30)18-8-6-7-9-21(18)32-4/h6-9,12-13,17H,5,10-11,14-15H2,1-4H3,(H,27,30)
• InChIKey: PBRFDPQQSFBXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.424005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1248057
• LogD (pH = 7.4): 2.3298378
• Log P: 2.3332777
• 摩尔折射率: 129.5895 cm^3
• 极化性: 49.6893 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.82
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 5