7-(1,3-benzothiazol-2-yl)-4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 420337
• 分子式: C30H27ClN4O3S
• 平均质量: 559.07838
• 单一同位素质量: 558.14923942
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1n(c2ncc(cc2)Cl)ccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C30H27ClN4O3S/c31-22-7-8-28(32-16-22)35-10-3-4-23(35)18-34-11-13-37-29-21(17-34)14-20(15-26(29)38-24-9-12-36-19-24)30-33-25-5-1-2-6-27(25)39-30/h1-8,10,14-16,24H,9,11-13,17-19H2
• InChIKey: ORTXYLCXJCJFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 4.954068
• LogD (pH = 7.4): 6.017661
• Log P: 6.08082
• 摩尔折射率: 172.5444 cm^3
• 极化性: 60.608448 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.34
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6