5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 521688
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(CN(Cc2oc(C(=O)NC)cc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H31N3O2/c1-14(2)17-13-21(9-4-10-22(17)11-15-5-6-15)12-16-7-8-18(24-16)19(23)20-3/h7-8,14-15,17H,4-6,9-13H2,1-3H3,(H,20,23)
• InChIKey: PTHTWAMDHUFVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6197208
• LogD (pH = 7.4): -0.8181221
• Log P: 1.9609336
• 摩尔折射率: 97.1161 cm^3
• 极化性: 37.405037 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6