1-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 829658
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)O)CN(Cc2occc2)CCN(C1)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1ccco1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-15-4-2-5-16(10-15)11-20-7-8-21(13-17(12-20)19(22)23)14-18-6-3-9-24-18/h2-6,9-10,17H,7-8,11-14H2,1H3,(H,22,23)
• InChIKey: QWBUZGQELPHCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[(3-methylphenyl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2-furylmethyl)-4-(3-methylbenzyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2651024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16153944
• LogD (pH = 7.4): -0.007206174
• Log P: -0.007978128
• 摩尔折射率: 93.5364 cm^3
• 极化性: 36.111958 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.56
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5