1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 484426
• 分子式: C20H21ClN4O3S
• 平均质量: 432.92374
• 单一同位素质量: 432.10228923
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21ClN4O3S/c21-15-9-16(12-22-11-15)27-14-17-10-19(23-28-17)20(26)25-5-2-4-24(6-7-25)13-18-3-1-8-29-18/h1,3,8-12H,2,4-7,13-14H2
• InChIKey: FDDNGARZZGGADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4136157
• LogD (pH = 7.4): 2.0655212
• Log P: 2.439243
• 摩尔折射率: 112.019 cm^3
• 极化性: 42.438488 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6