methyl 3-(1,3-benzothiazol-2-ylmethyl)-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: 364815
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(s1)cccc3)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H32N4O4S/c1-33-26(32)25-20-9-12-29(18-23-27-19-7-3-4-8-22(19)35-23)13-14-30(20)24(31)17-21(25)34-16-15-28-10-5-2-6-11-28/h3-4,7-8,17H,2,5-6,9-16,18H2,1H3
• InChIKey: UUIXKEZUPUPMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-benzothiazol-2-ylmethyl)-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-(1,3-benzothiazol-2-ylmethyl)-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-(1,3-benzothiazol-2-ylmethyl)-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): -2.0101173
• LogD (pH = 7.4): 0.80237955
• Log P: 2.3278532
• 摩尔折射率: 137.5112 cm^3
• 极化性: 53.66587 Å^3
• 极化表面积: 75.21 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: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.29
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7