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

• ChemBase编号: 623068
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)c(nccc1)C
• Canonical SMILES: CCC1CN(CCNC(=O)c2cccnc2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-17-14-24(13-16-12-18(26-3)7-8-20(16)27-17)11-10-23-21(25)19-6-5-9-22-15(19)2/h5-9,12,17H,4,10-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: YZXHPIBFRPZNSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6941821
• LogD (pH = 7.4): 2.0318825
• Log P: 2.1566074
• 摩尔折射率: 104.9996 cm^3
• 极化性: 40.50119 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: 3.54
• LOG S: -3.65
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4