N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 511013
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCc1c(ncs1)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CCc2scnc2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H29N3O3S/c1-4-17-13-24(12-16-11-18(26-3)5-6-19(16)27-17)10-9-22-21(25)8-7-20-15(2)23-14-28-20/h5-6,11,14,17H,4,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: HUBUBTKFLKEZSB-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]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.306369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96530366
• LogD (pH = 7.4): 2.4071045
• Log P: 2.5902462
• 摩尔折射率: 110.9554 cm^3
• 极化性: 43.076622 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6