1-(1-benzofuran-2-ylmethyl)-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 655159
• 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(CC2CC2)CCN(C1)Cc1oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C1CN(CCN(C1)CC1CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H24N2O3/c22-19(23)16-11-20(10-14-5-6-14)7-8-21(12-16)13-17-9-15-3-1-2-4-18(15)24-17/h1-4,9,14,16H,5-8,10-13H2,(H,22,23)
• InChIKey: WSJFAWIXBLDYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-2-ylmethyl)-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1-benzofuran-2-ylmethyl)-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1-benzofuran-2-ylmethyl)-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3410656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76097757
• LogD (pH = 7.4): -0.44816637
• Log P: -0.4486073
• 摩尔折射率: 92.1523 cm^3
• 极化性: 37.066082 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: 2.41
• LOG S: -5.72
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5