4-(2H-1,3-benzodioxol-5-ylmethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 591947
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC1CN(Cc2ccc3c(c2)OCO3)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C18H18ClNO3/c1-12-8-20(10-14-7-15(19)3-5-16(14)23-12)9-13-2-4-17-18(6-13)22-11-21-17/h2-7,12H,8-11H2,1H3
• InChIKey: GNOCBTGSRMDDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8411815
• LogD (pH = 7.4): 3.8926501
• Log P: 3.9537725
• 摩尔折射率: 88.698 cm^3
• 极化性: 34.922367 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.82
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2