3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 562473
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: n1c2c(sc1CNC(=O)CCN1Cc3c(OC(C1)CC)ccc(c3)OC)CCCC2
• Canonical SMILES: CCC1CN(CCC(=O)NCc2nc3c(s2)CCCC3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H31N3O3S/c1-3-17-15-26(14-16-12-18(28-2)8-9-20(16)29-17)11-10-22(27)24-13-23-25-19-6-4-5-7-21(19)30-23/h8-9,12,17H,3-7,10-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: UPNBDGDUICJASA-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.474082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9106701
• LogD (pH = 7.4): 2.6787977
• Log P: 3.413644
• 摩尔折射率: 118.1483 cm^3
• 极化性: 45.950897 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.11
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5