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

• ChemBase编号: 567829
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC1CN(Cc2ccc3c(c2)OCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C18H19NO3/c1-13-9-19(11-15-4-2-3-5-16(15)22-13)10-14-6-7-17-18(8-14)21-12-20-17/h2-8,13H,9-12H2,1H3
• InChIKey: XFJDOUMOBWMOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-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): 1.4870825
• LogD (pH = 7.4): 3.0651364
• Log P: 3.3497279
• 摩尔折射率: 83.8932 cm^3
• 极化性: 33.059803 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: 3.81
• LOG S: -2.0
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2