1-{4-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 372506
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H31N3O4S/c1-18(31)29-9-6-21(7-10-29)30-11-13-33-26-20(16-30)14-19(15-24(26)34-22-8-12-32-17-22)27-28-23-4-2-3-5-25(23)35-27/h2-5,14-15,21-22H,6-13,16-17H2,1H3
• InChIKey: GGBCNZCFFYDNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-(1,3-benzothiazol-2-yl)-9-(tetrahydro-3-furanyloxy)-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): 0.91347176
• LogD (pH = 7.4): 2.477085
• Log P: 2.747698
• 摩尔折射率: 145.0628 cm^3
• 极化性: 54.2667 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.38
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4