3,5,7-trimethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 522250
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC1CNCCOC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCC1CNCCOC1
• InChI: InChI=1S/C18H25N3O2/c1-11-6-12(2)16-15(7-11)13(3)17(21-16)18(22)20-9-14-8-19-4-5-23-10-14/h6-7,14,19,21H,4-5,8-10H2,1-3H3,(H,20,22)
• InChIKey: KPKJLBXLTSPOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095329
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1058642
• LogD (pH = 7.4): -0.07048104
• Log P: 2.0774715
• 摩尔折射率: 92.477 cm^3
• 极化性: 36.206608 Å^3
• 极化表面积: 66.15 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: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.66
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3