3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 483762
• 分子式: C24H34N4O3S
• 平均质量: 458.61676
• 单一同位素质量: 458.23516197
• SMILES: n1c(csc1C)CN1CCN(C(=O)CCN2Cc3c(OC(C2)CC)ccc(c3)OC)CC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)Cc2csc(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H34N4O3S/c1-4-21-16-27(14-19-13-22(30-3)5-6-23(19)31-21)8-7-24(29)28-11-9-26(10-12-28)15-20-17-32-18(2)25-20/h5-6,13,17,21H,4,7-12,14-16H2,1-3H3
• InChIKey: UAHLSURFRLCIIZ-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)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-ethyl-7-methoxy-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-3-oxopropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6829739
• LogD (pH = 7.4): 1.3314217
• Log P: 2.1572
• 摩尔折射率: 126.6901 cm^3
• 极化性: 49.396935 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -2.41
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5