7-(3,4-dihydronaphthalen-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 409333
• 分子式: C29H31NO4
• 平均质量: 457.56074
• 单一同位素质量: 457.22530848
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(Cc3c(c(c(cc3)OC)OC)OC)CCOc2cc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C29H31NO4/c1-31-27-13-11-24(28(32-2)29(27)33-3)18-30-14-15-34-26-12-10-23(17-25(26)19-30)22-9-8-20-6-4-5-7-21(20)16-22/h4-7,10-13,16-17H,8-9,14-15,18-19H2,1-3H3
• InChIKey: GABFIJIYFHUTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydronaphthalen-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydronaphthalen-2-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2-naphthalenyl)-4-(2,3,4-trimethoxybenzyl)-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): 4.3776674
• LogD (pH = 7.4): 5.4594502
• Log P: 5.525837
• 摩尔折射率: 136.0729 cm^3
• 极化性: 52.38439 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.86
• LOG S: -5.94
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3