methyl 1-(2-methoxyethyl)-3-[(1-methylpiperidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 699629
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)CC1N(C)CCCC1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)CC1CCCCN1C)C(=O)OC
• InChI: InChI=1S/C19H27N3O4/c1-20-9-5-4-6-15(20)13-22-17-12-14(18(23)26-3)7-8-16(17)21(19(22)24)10-11-25-2/h7-8,12,15H,4-6,9-11,13H2,1-3H3
• InChIKey: BTVMSCDHJONYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-[(1-methylpiperidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-[(1-methylpiperidin-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(1-methylpiperidin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16127026
• LogD (pH = 7.4): 1.5706866
• Log P: 2.1206872
• 摩尔折射率: 99.1267 cm^3
• 极化性: 38.106323 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 7