9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 406517
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cscc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C21H24N4O3S2/c1-23(11-16-13-30-14-22-16)21(27)20-17-3-5-24(10-15-4-8-29-12-15)6-7-25(17)19(26)9-18(20)28-2/h4,8-9,12-14H,3,5-7,10-11H2,1-2H3
• InChIKey: DSLIKPZSRYRQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0174333
• LogD (pH = 7.4): 0.5111349
• Log P: 0.7518121
• 摩尔折射率: 120.2035 cm^3
• 极化性: 44.88166 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5