N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 391882
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1nc(sc1)C)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H26N4O5S/c1-14(18-5-4-10-32-18)24-23(30)22-17-6-7-26(20(28)11-16-13-33-15(2)25-16)8-9-27(17)21(29)12-19(22)31-3/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,24,30)
• InChIKey: BTQWCDQXVHRPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.747623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.012638348
• LogD (pH = 7.4): -0.011298889
• Log P: -0.011280034
• 摩尔折射率: 123.9821 cm^3
• 极化性: 46.434425 Å^3
• 极化表面积: 104.98 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.67
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 5