methyl 3-(1-benzothiophen-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: 479038
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc3c(c1)cccc3)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H33N3O4S/c1-28-10-5-6-19(16-28)18-34-23-15-25(31)30-13-12-29(11-9-22(30)26(23)27(32)33-2)17-21-14-20-7-3-4-8-24(20)35-21/h3-4,7-8,14-15,19H,5-6,9-13,16-18H2,1-2H3
• InChIKey: MROWTVBVHZURCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzothiophen-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-benzothiophen-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-benzothien-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1046479
• LogD (pH = 7.4): 0.055323955
• Log P: 2.7828782
• 摩尔折射率: 140.2469 cm^3
• 极化性: 54.529778 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.45
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6