4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 366276
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCOCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C25H29N3O3/c1-17-18(2)26-24-21(17)4-3-5-22(24)25(29)28-10-13-31-23-7-6-19(14-20(23)16-28)15-27-8-11-30-12-9-27/h3-7,14,26H,8-13,15-16H2,1-2H3
• InChIKey: SEYLWAYTHVHMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.079752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1700964
• LogD (pH = 7.4): 3.1507726
• Log P: 3.2011561
• 摩尔折射率: 122.9312 cm^3
• 极化性: 47.65723 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.11
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3