N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 539833
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)CCNC(=O)C1CCC(=O)NC(=O)N1)C
• InChI: InChI=1S/C19H27N3O4/c1-13(2)9-11-26-15-5-3-4-14(12-15)8-10-20-18(24)16-6-7-17(23)22-19(25)21-16/h3-5,12-13,16H,6-11H2,1-2H3,(H,20,24)(H2,21,22,23,25)
• InChIKey: KHEAOXWCHPTROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6485072
• LogD (pH = 7.4): 1.6484703
• Log P: 1.6485077
• 摩尔折射率: 97.3023 cm^3
• 极化性: 37.87045 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.18
• LOG S: -3.7
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8