N,N-diethyl-2-{[4-(5-methoxyfuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 511448
• 分子式: C25H33N3O7
• 平均质量: 487.54542
• 单一同位素质量: 487.23185041
• SMILES: N1(C(=O)c2oc(cc2)OC)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C25H33N3O7/c1-5-26(6-2)23(30)17-34-20-14-27(13-18-7-9-19(32-3)10-8-18)22(29)16-28(15-20)25(31)21-11-12-24(33-4)35-21/h7-12,20H,5-6,13-17H2,1-4H3
• InChIKey: YFFXVDZBVITIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[4-(5-methoxyfuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(5-methoxyfuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[1-(4-methoxybenzyl)-4-(5-methoxy-2-furoyl)-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 18.369873
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62157464
• LogD (pH = 7.4): 0.62157464
• Log P: 0.62157464
• 摩尔折射率: 127.7553 cm^3
• 极化性: 49.23929 Å^3
• 极化表面积: 101.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.82
• 极化表面积: 101.76 Å^2
• 可自由旋转的化学键: 6