{5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]furan-2-yl}methanol

• ChemBase编号: 363527
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H28N2O3/c1-13(2)16-11-20(9-3-8-19(16)10-14-4-5-14)18(22)17-7-6-15(12-21)23-17/h6-7,13-14,16,21H,3-5,8-12H2,1-2H3
• InChIKey: JQEIRPWWERSOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]furan-2-yl}methanol
• 别名: (5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7850977
• LogD (pH = 7.4): -0.25698066
• Log P: 1.4758631
• 摩尔折射率: 90.286 cm^3
• 极化性: 34.665993 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.06
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5