7-chloro-4-(1-methyl-1H-indole-6-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 450581
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H17ClN2O2/c1-21-7-6-13-2-3-14(11-17(13)21)19(23)22-8-9-24-18-5-4-16(20)10-15(18)12-22/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: WRDWTMRLKQWTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(1-methyl-1H-indole-6-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(1-methylindole-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(1-methyl-1H-indol-6-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5929978
• LogD (pH = 7.4): 3.5929978
• Log P: 3.5929978
• 摩尔折射率: 94.8246 cm^3
• 极化性: 37.04257 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.2
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 1