9-methoxy-3-[(5-methylthiophen-2-yl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 319941
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1sc(cc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-5-6-16(28-15)14-22-10-7-17-20(21(26)23-8-3-4-9-23)18(27-2)13-19(25)24(17)12-11-22/h5-6,13H,3-4,7-12,14H2,1-2H3
• InChIKey: YXFUEAOIVAQLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(5-methylthiophen-2-yl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-[(5-methylthiophen-2-yl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(5-methyl-2-thienyl)methyl]-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.725685
• LogD (pH = 7.4): 0.9841763
• Log P: 1.471172
• 摩尔折射率: 113.2861 cm^3
• 极化性: 42.19341 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.89
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3