methyl 3-(1,4-dioxan-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 468507
• 分子式: C21H21FN2O5
• 平均质量: 400.4002432
• 单一同位素质量: 400.14345
• SMILES: c1(=O)n(c2c(n1Cc1ccc(F)cc1)ccc(c2)C(=O)OC)CC1OCCOC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CC1COCCO1)c(=O)n2Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O5/c1-27-20(25)15-4-7-18-19(10-15)24(12-17-13-28-8-9-29-17)21(26)23(18)11-14-2-5-16(22)6-3-14/h2-7,10,17H,8-9,11-13H2,1H3
• InChIKey: HBVZXMXNLSDOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,4-dioxan-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-(1,4-dioxan-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-(1,4-dioxan-2-ylmethyl)-1-(4-fluorobenzyl)-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): 2.9003513
• LogD (pH = 7.4): 2.9003513
• Log P: 2.9003513
• 摩尔折射率: 102.8691 cm^3
• 极化性: 39.22648 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 3.07
• LOG S: -4.74
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6