2-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 838474
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc(ncc1)Cl)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccnc(c2)Cl)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H24ClN3O3/c1-3-16-13-24(12-15-10-17(26-2)4-5-18(15)27-16)9-8-23-20(25)14-6-7-22-19(21)11-14/h4-7,10-11,16H,3,8-9,12-13H2,1-2H3,(H,23,25)
• InChIKey: JMAYJUHBTATDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyridine-4-carboxamide
• 别名: 2-chloro-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.795309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4454482
• LogD (pH = 7.4): 2.7325478
• Log P: 2.8494592
• 摩尔折射率: 106.2742 cm^3
• 极化性: 40.685158 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 4.18
• LOG S: -4.0
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4