methyl 3-[(5-methylthiophen-2-yl)methyl]-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: 369355
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc(cc1)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C24H33N3O4S/c1-18-6-7-19(32-18)17-26-11-8-20-23(24(29)30-2)21(16-22(28)27(20)13-12-26)31-15-14-25-9-4-3-5-10-25/h6-7,16H,3-5,8-15,17H2,1-2H3
• InChIKey: DJHXWRSNJXMJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-methylthiophen-2-yl)methyl]-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-methylthiophen-2-yl)methyl]-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-methyl-2-thienyl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8394399
• LogD (pH = 7.4): 0.5791886
• Log P: 2.673203
• 摩尔折射率: 129.0597 cm^3
• 极化性: 48.79883 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7