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

• ChemBase编号: 505955
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: n1c(csc1C)C(NC(=O)CCN1Cc2c(OC(C1)CC)ccc(c2)OC)C
• Canonical SMILES: CCC1CN(CCC(=O)NC(c2csc(n2)C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H29N3O3S/c1-5-17-12-24(11-16-10-18(26-4)6-7-20(16)27-17)9-8-21(25)22-14(2)19-13-28-15(3)23-19/h6-7,10,13-14,17H,5,8-9,11-12H2,1-4H3,(H,22,25)
• InChIKey: YEXCSVRASVCNKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.58
• 极化表面积: 63.69 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.330434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17748907
• LogD (pH = 7.4): 1.9433733
• Log P: 2.6551688
• 摩尔折射率: 110.2372 cm^3
• 极化性: 43.076748 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7