3-chloro-2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole

• ChemBase编号: 454530
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Clc1c(CN2CCCOC(C2)CN2CCOCC2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H26ClN3O2/c20-19-16-4-1-2-5-17(16)21-18(19)14-23-6-3-9-25-15(13-23)12-22-7-10-24-11-8-22/h1-2,4-5,15,21H,3,6-14H2
• InChIKey: QKGUBVLDUWIBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole
• IUPAC传统名: 3-chloro-2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole
• 别名: 3-chloro-2-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.218151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13586724
• LogD (pH = 7.4): 1.7696226
• Log P: 2.2388208
• 摩尔折射率: 101.0732 cm^3
• 极化性: 40.65312 Å^3
• 极化表面积: 40.73 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: 1
• Log P: 2.59
• LOG S: -3.06
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 4