4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 861803
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H20ClNO4/c1-12-8-21(9-13-3-4-15(22-2)6-17(13)25-12)10-14-5-18-19(7-16(14)20)24-11-23-18/h3-7,12H,8-11H2,1-2H3
• InChIKey: CVIFOKRNCVEFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9473984
• LogD (pH = 7.4): 3.764122
• Log P: 3.7961013
• 摩尔折射率: 95.1612 cm^3
• 极化性: 37.462124 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -1.65
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2