methyl 3-(1,3-benzothiazol-2-ylmethyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 513994
• 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)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H32N4O4S/c1-28-10-5-6-18(15-28)17-34-21-14-24(31)30-13-12-29(11-9-20(30)25(21)26(32)33-2)16-23-27-19-7-3-4-8-22(19)35-23/h3-4,7-8,14,18H,5-6,9-13,15-17H2,1-2H3
• InChIKey: KJYRUVNDZSGADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-benzothiazol-2-ylmethyl)-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-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)-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzothiazol-2-ylmethyl)-9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-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): -2.5863366
• LogD (pH = 7.4): -0.04785191
• Log P: 1.9878062
• 摩尔折射率: 137.5204 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.58
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6