5-(2-methoxyacetamido)-1-methyl-N-(oxolan-2-ylmethyl)-N-propyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 378687
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n1(c(nc2c1c(C(=O)N(CC1OCCC1)CCC)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: CCCN(C(=O)c1cc(NC(=O)COC)cc2c1n(C)c(n2)c1ccncc1)CC1CCCO1
• InChI: InChI=1S/C25H31N5O4/c1-4-11-30(15-19-6-5-12-34-19)25(32)20-13-18(27-22(31)16-33-3)14-21-23(20)29(2)24(28-21)17-7-9-26-10-8-17/h7-10,13-14,19H,4-6,11-12,15-16H2,1-3H3,(H,27,31)
• InChIKey: IQJCPDXPMGTPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-N-(oxolan-2-ylmethyl)-N-propyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-N-(oxolan-2-ylmethyl)-N-propyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-methyl-N-propyl-2-(4-pyridinyl)-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9149164
• LogD (pH = 7.4): 1.9493226
• Log P: 1.9497786
• 摩尔折射率: 140.5254 cm^3
• 极化性: 50.721565 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 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: -4.86
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6