3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 573138
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c12c(CN(CCC(=O)N[C@@H]3C(=O)NCCCC3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C20H29N3O4/c1-14-12-23(13-15-6-7-16(26-2)11-18(15)27-14)10-8-19(24)22-17-5-3-4-9-21-20(17)25/h6-7,11,14,17H,3-5,8-10,12-13H2,1-2H3,(H,21,25)(H,22,24)/t14?,17-/m0/s1
• InChIKey: CZXDASQKJCXOEF-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.485766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4620231
• LogD (pH = 7.4): 0.29219168
• Log P: 0.9331188
• 摩尔折射率: 102.1706 cm^3
• 极化性: 39.963146 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -1.31
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4