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

• ChemBase编号: 772827
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(c(c(CN2Cc3c(OCC2)ccc(c3)CN2CCOCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C24H32N2O5/c1-27-22-7-5-19(23(28-2)24(22)29-3)16-26-10-13-31-21-6-4-18(14-20(21)17-26)15-25-8-11-30-12-9-25/h4-7,14H,8-13,15-17H2,1-3H3
• InChIKey: KXJYHFKODMZMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-(2,3,4-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6345441
• LogD (pH = 7.4): 2.4470189
• Log P: 2.559802
• 摩尔折射率: 120.7143 cm^3
• 极化性: 47.00601 Å^3
• 极化表面积: 52.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.78
• LOG S: -0.34
• 极化表面积: 52.63 Å^2
• 可自由旋转的化学键: 4