N-{4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-4-oxobutyl}acetamide

• ChemBase编号: 346951
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(CN(C(=O)CCCNC(=O)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H31N3O3/c1-13(2)16-12-20(17(23)5-4-9-19-14(3)22)10-8-18(24)21(16)11-15-6-7-15/h13,15-16H,4-12H2,1-3H3,(H,19,22)
• InChIKey: LYUXAXGEAPKFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.89048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10598186
• LogD (pH = 7.4): 0.10598263
• Log P: 0.10598265
• 摩尔折射率: 92.3042 cm^3
• 极化性: 36.074387 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7