1-methyl-6-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole

• ChemBase编号: 652326
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-21-11-7-16-5-6-17(13-19(16)21)20(24)23-10-4-12-25-18(15-23)14-22-8-2-3-9-22/h5-7,11,13,18H,2-4,8-10,12,14-15H2,1H3
• InChIKey: JUJBUUVAFUIVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]indole
• 别名: 1-methyl-6-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0635874
• LogD (pH = 7.4): 0.65808713
• Log P: 1.9193447
• 摩尔折射率: 100.0832 cm^3
• 极化性: 39.311344 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3