N-{2-ethyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-7-yl}-2-methoxybenzamide

• ChemBase编号: 359720
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: n1c(n(c2c1cc(C(=O)N1CCN(CC1)CCOC)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC
• InChI: InChI=1S/C26H33N5O4/c1-5-23-27-20-16-18(26(33)31-12-10-30(11-13-31)14-15-34-3)17-21(24(20)29(23)2)28-25(32)19-8-6-7-9-22(19)35-4/h6-9,16-17H,5,10-15H2,1-4H3,(H,28,32)
• InChIKey: SLGPEXQRWZSMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-ethyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-7-yl}-2-methoxybenzamide
• IUPAC传统名: N-{2-ethyl-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-3-methyl-1,3-benzodiazol-4-yl}-2-methoxybenzamide
• 别名: N-(2-ethyl-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-methyl-1H-benzimidazol-7-yl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.422704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9707594
• LogD (pH = 7.4): 2.2632346
• Log P: 2.3391306
• 摩尔折射率: 136.8949 cm^3
• 极化性: 52.354946 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5