7-chloro-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 860354
• 分子式: C21H23ClN4O2S
• 平均质量: 430.95092
• 单一同位素质量: 430.12302468
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(OCC1)ccc(c2)Cl)C(=O)N1CCCCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H23ClN4O2S/c22-16-4-5-18-15(12-16)13-24(8-10-28-18)14-17-19(23-21-26(17)9-11-29-21)20(27)25-6-2-1-3-7-25/h4-5,9,11-12H,1-3,6-8,10,13-14H2
• InChIKey: FGZUOJDBNZLVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9050202
• LogD (pH = 7.4): 3.1831799
• Log P: 3.188179
• 摩尔折射率: 126.486 cm^3
• 极化性: 43.6263 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3