N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 406119
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cn(C)c3c(c2=O)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H31N3O3/c1-3-4-10-20-17-29(16-19-9-5-8-13-24(19)32-20)15-14-27-26(31)22-18-28(2)23-12-7-6-11-21(23)25(22)30/h5-9,11-13,18,20H,3-4,10,14-17H2,1-2H3,(H,27,31)
• InChIKey: NJELUENFERWZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.223492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6984582
• LogD (pH = 7.4): 3.9314766
• Log P: 4.0319953
• 摩尔折射率: 127.3174 cm^3
• 极化性: 48.601063 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5