methyl 3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 361264
• 分子式: C25H33N3O7
• 平均质量: 487.54542
• 单一同位素质量: 487.23185041
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1oc(cc1)COC)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCN1CCCCC1
• InChI: InChI=1S/C25H33N3O7/c1-32-17-18-6-7-20(35-18)24(30)27-11-8-19-23(25(31)33-2)21(16-22(29)28(19)13-12-27)34-15-14-26-9-4-3-5-10-26/h6-7,16H,3-5,8-15,17H2,1-2H3
• InChIKey: USOCTAOADXDSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[5-(methoxymethyl)-2-furoyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7815282
• LogD (pH = 7.4): -1.1185256
• Log P: 0.32708105
• 摩尔折射率: 131.2781 cm^3
• 极化性: 49.175156 Å^3
• 极化表面积: 101.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 7