2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 506669
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: N1(CC(=O)N2CCC(C(c3sccc3)O)CC2)Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CC(=O)N2CCC(CC2)C(c2cccs2)O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H32N2O4S/c1-3-19-15-25(14-18-13-20(29-2)6-7-21(18)30-19)16-23(27)26-10-8-17(9-11-26)24(28)22-5-4-12-31-22/h4-7,12-13,17,19,24,28H,3,8-11,14-16H2,1-2H3
• InChIKey: VDKAFSZNNVSOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethanone
• 别名: {1-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7052108
• LogD (pH = 7.4): 2.8763087
• Log P: 2.9610472
• 摩尔折射率: 121.9161 cm^3
• 极化性: 47.609566 Å^3
• 极化表面积: 62.24 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: 3.47
• LOG S: -3.54
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4