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

• ChemBase编号: 409550
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c12CN(Cc3cc(c(c(c3)OC)OC)OC)CCOc1ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C29H34N2O4/c1-32-27-15-22(16-28(33-2)29(27)34-3)18-31-12-13-35-26-9-8-21(14-25(26)20-31)17-30-11-10-23-6-4-5-7-24(23)19-30/h4-9,14-16H,10-13,17-20H2,1-3H3
• InChIKey: KTWDNTSZCAWZGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.98785365
• LogD (pH = 7.4): 3.8729906
• Log P: 4.542664
• 摩尔折射率: 139.562 cm^3
• 极化性: 53.99437 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 4.92
• LOG S: -2.56
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4