2-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 598658
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-18-7-4-6-16-14-24(10-5-11-29-21(16)18)20(27)15-25-19(26)12-17(13-22-25)23-8-2-3-9-23/h4,6-7,12-13H,2-3,5,8-11,14-15H2,1H3
• InChIKey: QKMSOTBPIGXYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.568585
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42408198
• LogD (pH = 7.4): 0.42408207
• Log P: 0.4240821
• 摩尔折射率: 110.2284 cm^3
• 极化性: 41.19406 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.39
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4