6-hydroxy-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 778454
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CC(O)COCC1)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C18H25N3O4/c1-13-9-14-10-15(3-4-17(14)21(13)6-7-24-2)19-18(23)20-5-8-25-12-16(22)11-20/h3-4,9-10,16,22H,5-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: VMZXNNPNOPCLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9509512
• LogD (pH = 7.4): 0.95095044
• Log P: 0.9509513
• 摩尔折射率: 96.6045 cm^3
• 极化性: 37.395664 Å^3
• 极化表面积: 75.96 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.34
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4