4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 316468
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1CN(CC2COc3c(O2)cccc3)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C19H18N2O4/c1-20-15-7-3-2-6-14(15)19(23)21(11-18(20)22)10-13-12-24-16-8-4-5-9-17(16)25-13/h2-9,13H,10-12H2,1H3
• InChIKey: UIVXDALWBKCGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4489641
• LogD (pH = 7.4): 1.4489641
• Log P: 1.4489641
• 摩尔折射率: 91.0662 cm^3
• 极化性: 34.91924 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2